1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 501613
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C(=O)C)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C24H26N2O5/c1-14-10-18(25-23-20(29-4)7-6-19(28-3)22(14)23)16-11-17-13-26(15(2)27)8-9-31-24(17)21(12-16)30-5/h6-7,10-12H,8-9,13H2,1-5H3
• InChIKey: WUCMXXGJMIIHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-7-(5,8-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): 3.0396843
• LogD (pH = 7.4): 3.0434306
• Log P: 3.0434787
• 摩尔折射率: 116.4824 cm^3
• 极化性: 47.57373 Å^3
• 极化表面积: 70.12 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: 3.78
• LOG S: -3.54
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 1