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7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

ChemBase ID: 340608
Molecular Formular: C26H29NO4
Molecular Mass: 419.51276
Monoisotopic Mass: 419.20965841
SMILES and InChIs

SMILES:
c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1cc(ccc1)C
Canonical SMILES:
COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)C)c1cccc(c1OC)OC
InChI:
InChI=1S/C26H29NO4/c1-18-7-5-8-19(13-18)16-27-11-12-31-25-21(17-27)14-20(15-24(25)29-3)22-9-6-10-23(28-2)26(22)30-4/h5-10,13-15H,11-12,16-17H2,1-4H3
InChIKey:
VSBYFMMCCCYGAQ-UHFFFAOYSA-N

Cite this record

CBID:340608 http://www.chembase.cn/molecule-340608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
IUPAC Traditional name
7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
Synonyms
7-(2,3-dimethoxyphenyl)-9-methoxy-4-(3-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13900799 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.888513  LogD (pH = 7.4) 4.5707107 
Log P 4.9975524  Molar Refractivity 123.2745 cm3
Polarizability 49.059315 Å3 Polar Surface Area 40.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.93  LOG S -4.59 
Polar Surface Area 40.16 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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