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

• ChemBase编号: 536415
• 分子式: C31H34ClNO6
• 平均质量: 552.05776
• 单一同位素质量: 551.20746549
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C31H34ClNO6/c1-35-26-9-10-28(36-2)23(16-26)18-30(34)33-11-13-38-31-24(19-33)14-22(21-6-5-7-25(32)15-21)17-29(31)39-20-27-8-3-4-12-37-27/h5-7,9-10,14-17,27H,3-4,8,11-13,18-20H2,1-2H3
• InChIKey: RYTAWRPDMPBNLK-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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.2880945
• LogD (pH = 7.4): 5.2880945
• Log P: 5.2880945
• 摩尔折射率: 150.2743 cm^3
• 极化性: 59.808186 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.81
• LOG S: -6.88
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 6