7-(3-chlorophenyl)-4-(4-methoxybenzoyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 512916
• 分子式: C29H25ClN2O4
• 平均质量: 500.9728
• 单一同位素质量: 500.15028497
• SMILES: N1(C(=O)c2ccc(cc2)OC)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2OCc1cccnc1)c1cccc(c1)Cl
• InChI: InChI=1S/C29H25ClN2O4/c1-34-26-9-7-21(8-10-26)29(33)32-12-13-35-28-24(18-32)14-23(22-5-2-6-25(30)15-22)16-27(28)36-19-20-4-3-11-31-17-20/h2-11,14-17H,12-13,18-19H2,1H3
• InChIKey: JSGGZZOWNPXKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(4-methoxybenzoyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(4-methoxybenzoyl)-9-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(4-methoxybenzoyl)-9-(3-pyridinylmethoxy)-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): 5.0495067
• LogD (pH = 7.4): 5.108424
• Log P: 5.1092434
• 摩尔折射率: 139.3597 cm^3
• 极化性: 54.752346 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: 5.99
• LOG S: -6.71
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5