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

• ChemBase编号: 542298
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c2c(cc(c(c2)OC)OC)c(cc1c1cc2c(c(c1)OC)OCCNC2)C
• Canonical SMILES: COc1cc2c(C)cc(nc2cc1OC)c1cc(OC)c2c(c1)CNCCO2
• InChI: InChI=1S/C22H24N2O4/c1-13-7-17(24-18-11-20(26-3)19(25-2)10-16(13)18)14-8-15-12-23-5-6-28-22(15)21(9-14)27-4/h7-11,23H,5-6,12H2,1-4H3
• InChIKey: JCUIEUNZKHPWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• 别名: 7-(6,7-dimethoxy-4-methylquinolin-2-yl)-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: 1
• LogD (pH = 5.5): 0.38321573
• LogD (pH = 7.4): 2.1136491
• Log P: 3.4335363
• 摩尔折射率: 106.9165 cm^3
• 极化性: 44.226387 Å^3
• 极化表面积: 61.84 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: 1
• Log P: 3.23
• LOG S: -3.72
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 4