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[4-(naphthalen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](pyridin-3-yl)methanol

ChemBase ID: 341535
Molecular Formular: C26H24N2O2
Molecular Mass: 396.48096
Monoisotopic Mass: 396.18377802
SMILES and InChIs

SMILES:
c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1cc2c(cc1)cccc2
Canonical SMILES:
OC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)cccc2)c1cccnc1
InChI:
InChI=1S/C26H24N2O2/c29-26(23-6-3-11-27-16-23)22-9-10-25-24(15-22)18-28(12-13-30-25)17-19-7-8-20-4-1-2-5-21(20)14-19/h1-11,14-16,26,29H,12-13,17-18H2
InChIKey:
YUHMULCNZJXEEA-UHFFFAOYSA-N

Cite this record

CBID:341535 http://www.chembase.cn/molecule-341535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(naphthalen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](pyridin-3-yl)methanol
IUPAC Traditional name
[4-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl](pyridin-3-yl)methanol
Synonyms
[4-(2-naphthylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](3-pyridinyl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14032512 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.490645  H Acceptors
H Donor LogD (pH = 5.5) 1.9117188 
LogD (pH = 7.4) 3.651077  Log P 4.098614 
Molar Refractivity 119.0995 cm3 Polarizability 47.48893 Å3
Polar Surface Area 45.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.72  LOG S -4.57 
Polar Surface Area 45.59 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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