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4-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

ChemBase ID: 470791
Molecular Formular: C30H31NO4
Molecular Mass: 469.57144
Monoisotopic Mass: 469.22530848
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
Canonical SMILES:
CCOC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)C#CC(O)(C)C)c1ccccc1
InChI:
InChI=1S/C30H31NO4/c1-4-34-28(23-10-6-5-7-11-23)24-13-14-27-26(20-24)21-31(17-18-35-27)29(32)25-12-8-9-22(19-25)15-16-30(2,3)33/h5-14,19-20,28,33H,4,17-18,21H2,1-3H3
InChIKey:
OITFTYYOIPZNSK-UHFFFAOYSA-N

Cite this record

CBID:470791 http://www.chembase.cn/molecule-470791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
IUPAC Traditional name
4-(3-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
Synonyms
4-(3-{[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-methyl-3-butyn-2-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.712739  H Acceptors
H Donor LogD (pH = 5.5) 5.086986 
LogD (pH = 7.4) 5.0869856  Log P 5.086986 
Molar Refractivity 136.1399 cm3 Polarizability 52.744583 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 3.98  LOG S -8.01 
Polar Surface Area 59.0 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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