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

• ChemBase编号: 780164
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCNC3)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C22H24N2O4/c1-13-9-16(24-21-18(26-3)6-5-17(25-2)20(13)21)14-10-15-12-23-7-8-28-22(15)19(11-14)27-4/h5-6,9-11,23H,7-8,12H2,1-4H3
• InChIKey: HMPYJOCYRZNXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• 别名: 7-(5,8-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): 0.51078594
• LogD (pH = 7.4): 2.1176443
• Log P: 3.4335363
• 摩尔折射率: 106.9165 cm^3
• 极化性: 44.235825 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: 3.18
• LOG S: -3.68
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 4