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

• ChemBase编号: 419927
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C1CCC1)C3)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)c(C)cc(n2)c1cc(OC)c2c(c1)CN(CCO2)C(=O)C1CCC1
• InChI: InChI=1S/C27H30N2O5/c1-16-10-22(28-25-21(16)13-20(31-2)14-23(25)32-3)18-11-19-15-29(27(30)17-6-5-7-17)8-9-34-26(19)24(12-18)33-4/h10-14,17H,5-9,15H2,1-4H3
• InChIKey: VGEXFYUTFFJPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-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): 4.2667303
• LogD (pH = 7.4): 4.2678294
• Log P: 4.2678437
• 摩尔折射率: 128.4826 cm^3
• 极化性: 52.368347 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.06
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2