1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 341025
• 分子式: C33H36N2O8
• 平均质量: 588.64754
• 单一同位素质量: 588.24716612
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)C3)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)c(C)cc(n2)c1cc2CN(CCOc2c(c1)OC)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C33H36N2O8/c1-19-10-25(34-31-24(19)16-23(37-2)17-26(31)38-3)21-14-22-18-35(8-9-43-32(22)29(15-21)41-6)30(36)13-20-11-27(39-4)33(42-7)28(12-20)40-5/h10-12,14-17H,8-9,13,18H2,1-7H3
• InChIKey: BAKZEIQZQSBGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 4.403692
• LogD (pH = 7.4): 4.404791
• Log P: 4.4048047
• 摩尔折射率: 160.5939 cm^3
• 极化性: 64.70991 Å^3
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.95
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 3