3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 398675
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cc2ccccc2n(c1=O)C)Cc1cccnc1)C
• InChI: InChI=1S/C21H25N3O/c1-4-16(2)24(14-17-8-7-11-22-13-17)15-19-12-18-9-5-6-10-20(18)23(3)21(19)25/h5-13,16H,4,14-15H2,1-3H3
• InChIKey: XXMTVFXLXYWNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[(pyridin-3-ylmethyl)(sec-butyl)amino]methyl}quinolin-2-one
• 别名: 3-{[sec-butyl(pyridin-3-ylmethyl)amino]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13961415
• LogD (pH = 7.4): 1.8732721
• Log P: 3.0874403
• 摩尔折射率: 102.4008 cm^3
• 极化性: 39.286865 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.77
• LOG S: -2.71
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6