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

• ChemBase编号: 789385
• 分子式: C31H30N4O4
• 平均质量: 522.5943
• 单一同位素质量: 522.22670546
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1cc3nccnc3cc1)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)nccn2)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C31H30N4O4/c1-19-13-24(34-30-27(37-3)8-7-26(36-2)29(19)30)21-15-22-18-35(11-12-39-31(22)28(16-21)38-4)17-20-5-6-23-25(14-20)33-10-9-32-23/h5-10,13-16H,11-12,17-18H2,1-4H3
• InChIKey: SWAKHBQYMKJUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(quinoxalin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-(quinoxalin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-(6-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.127725
• LogD (pH = 7.4): 4.6402507
• Log P: 4.86689
• 摩尔折射率: 148.2162 cm^3
• 极化性: 61.440628 Å^3
• 极化表面积: 78.83 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: 8
• 质子供体: 0
• Log P: 5.7
• LOG S: -5.3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3