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

• ChemBase编号: 696545
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C23H26N2O4/c1-14-10-17(24-22-19(27-4)7-6-18(26-3)21(14)22)15-11-16-13-25(2)8-9-29-23(16)20(12-15)28-5/h6-7,10-12H,8-9,13H2,1-5H3
• InChIKey: KWPKBFHABBZONP-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-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-methyl-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): 1.9884762
• LogD (pH = 7.4): 3.550053
• Log P: 3.8165843
• 摩尔折射率: 112.2112 cm^3
• 极化性: 46.08163 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.15
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 4