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

• ChemBase编号: 387423
• 分子式: C29H29ClFNO4
• 平均质量: 509.9962632
• 单一同位素质量: 509.17691431
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H29ClFNO4/c30-24-5-3-4-21(16-24)22-15-23-18-32(28(33)14-20-7-9-25(31)10-8-20)11-13-35-29(23)27(17-22)36-19-26-6-1-2-12-34-26/h3-5,7-10,15-17,26H,1-2,6,11-14,18-19H2
• InChIKey: HSHYHUXXJGBNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(oxan-2-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-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(4-fluorophenyl)acetyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.746139
• LogD (pH = 7.4): 5.746139
• Log P: 5.746139
• 摩尔折射率: 137.5643 cm^3
• 极化性: 54.42632 Å^3
• 极化表面积: 48.0 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: 5.94
• LOG S: -7.53
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6