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

• ChemBase编号: 588034
• 分子式: C28H22ClFN2O3
• 平均质量: 488.9372832
• 单一同位素质量: 488.13029847
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCC1)c1c(F)cccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cccnc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C28H22ClFN2O3/c29-23-7-3-6-20(14-23)21-13-22-17-32(28(33)24-8-1-2-9-25(24)30)11-12-34-27(22)26(15-21)35-18-19-5-4-10-31-16-19/h1-10,13-16H,11-12,17-18H2
• InChIKey: MZGVIQCYTMIULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2-fluorobenzoyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2-fluorobenzoyl)-9-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(2-fluorobenzoyl)-9-(3-pyridinylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3498797
• LogD (pH = 7.4): 5.4087973
• Log P: 5.4096165
• 摩尔折射率: 133.1129 cm^3
• 极化性: 51.88633 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.99
• LOG S: -7.19
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5