1-[7-(3-chlorophenyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 526473
• 分子式: C29H24ClFN2O3
• 平均质量: 502.9638632
• 单一同位素质量: 502.14594854
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cccnc1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H24ClFN2O3/c30-25-5-1-4-22(15-25)23-14-24-18-33(28(34)13-20-6-8-26(31)9-7-20)11-12-35-29(24)27(16-23)36-19-21-3-2-10-32-17-21/h1-10,14-17H,11-13,18-19H2
• InChIKey: WZNOIVUWOLOXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(4-fluorophenyl)acetyl]-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): 5.330045
• LogD (pH = 7.4): 5.3889627
• Log P: 5.389782
• 摩尔折射率: 137.1643 cm^3
• 极化性: 53.941402 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.42
• LOG S: -7.29
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6