3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 525055
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(=O)n(c2c(cc1CNCc1cc3c(OCO3)cc1)cc(cc2)C)CCOC
• Canonical SMILES: COCCn1c(=O)c(CNCc2ccc3c(c2)OCO3)cc2c1ccc(c2)C
• InChI: InChI=1S/C22H24N2O4/c1-15-3-5-19-17(9-15)11-18(22(25)24(19)7-8-26-2)13-23-12-16-4-6-20-21(10-16)28-14-27-20/h3-6,9-11,23H,7-8,12-14H2,1-2H3
• InChIKey: KHWLFZGGANUWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methylquinolin-2-one
• 别名: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-methoxyethyl)-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17347726
• LogD (pH = 7.4): 1.9064074
• Log P: 2.715839
• 摩尔折射率: 107.4232 cm^3
• 极化性: 41.394135 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.1
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6