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

• ChemBase编号: 661070
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C1OCCC1)C3)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)c(C)cc(n2)c1cc(OC)c2c(c1)CN(CCO2)C(=O)C1CCCO1
• InChI: InChI=1S/C27H30N2O6/c1-16-10-21(28-25-20(16)13-19(31-2)14-23(25)32-3)17-11-18-15-29(27(30)22-6-5-8-34-22)7-9-35-26(18)24(12-17)33-4/h10-14,22H,5-9,15H2,1-4H3
• InChIKey: JQOFDJINDJBLHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.485998
• LogD (pH = 7.4): 3.4870968
• Log P: 3.4871109
• 摩尔折射率: 130.2221 cm^3
• 极化性: 53.050938 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.95
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 2