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

• ChemBase编号: 491223
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C(=O)C)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H24N2O4/c1-14-10-19(24-22-18(14)6-5-7-20(22)27-3)16-11-17-13-25(15(2)26)8-9-29-23(17)21(12-16)28-4/h5-7,10-12H,8-9,13H2,1-4H3
• InChIKey: UVDNHGHGZFSNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2002058
• LogD (pH = 7.4): 3.201138
• Log P: 3.20115
• 摩尔折射率: 110.0192 cm^3
• 极化性: 45.06937 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.6
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 1