7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 761249
• 分子式: C30H36N2O6
• 平均质量: 520.61664
• 单一同位素质量: 520.25733688
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C1CC(OCC1)(C)C)C3)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C30H36N2O6/c1-18-11-24(31-27-23(18)14-22(34-4)15-25(27)35-5)20-12-21-17-32(8-10-37-28(21)26(13-20)36-6)29(33)19-7-9-38-30(2,3)16-19/h11-15,19H,7-10,16-17H2,1-6H3
• InChIKey: GJWWYJAMWFEJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.1605225
• LogD (pH = 7.4): 4.161622
• Log P: 4.1616364
• 摩尔折射率: 144.2901 cm^3
• 极化性: 58.579967 Å^3
• 极化表面积: 79.35 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: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.75
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 2