3-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 521343
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1cc2ccccc2n(c1=O)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C21H24N2O2/c1-22(13-12-20(24)16-8-4-3-5-9-16)15-18-14-17-10-6-7-11-19(17)23(2)21(18)25/h3-11,14,20,24H,12-13,15H2,1-2H3
• InChIKey: DSNPIGRMAIGUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(3-hydroxy-3-phenylpropyl)(methyl)amino]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.443496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49217668
• LogD (pH = 7.4): 1.2456721
• Log P: 2.4388323
• 摩尔折射率: 101.6942 cm^3
• 极化性: 38.95388 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.21
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6