4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 463662
• Molecular Formular: C31H33ClN2O4
• Molecular Mass: 533.05772
• Monoisotopic Mass: 532.21288523
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C31H33ClN2O4/c32-26-9-7-25(8-10-26)31(11-4-12-31)30(35)34-14-16-37-29-24(20-34)17-23(22-5-3-13-33-19-22)18-28(29)38-21-27-6-1-2-15-36-27/h3,5,7-10,13,17-19,27H,1-2,4,6,11-12,14-16,20-21H2
• InChIKey: SLGFGBAHHOXIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.40627
• LogD (pH = 7.4): 5.4647946
• Log P: 5.465608
• Molar Refractivity: 147.0653 cm^3
• Polarizability: 58.671757 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.26
• LOG S: -6.58
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6