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

• ChemBase编号: 463662
• 分子式: C31H33ClN2O4
• 平均质量: 533.05772
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.40627
• LogD (pH = 7.4): 5.4647946
• Log P: 5.465608
• 摩尔折射率: 147.0653 cm^3
• 极化性: 58.671757 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.26
• LOG S: -6.58
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6