3-{[butyl(methyl)amino]methyl}-7-methyl-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 499269
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN(CCCC)C)Cc1ncccc1
• Canonical SMILES: CCCCN(Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)C)C
• InChI: InChI=1S/C22H27N3O/c1-4-5-12-24(3)15-19-14-18-10-9-17(2)13-21(18)25(22(19)26)16-20-8-6-7-11-23-20/h6-11,13-14H,4-5,12,15-16H2,1-3H3
• InChIKey: AZRKVWLAFRPZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[butyl(methyl)amino]methyl}-7-methyl-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[butyl(methyl)amino]methyl}-7-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 3-{[butyl(methyl)amino]methyl}-7-methyl-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45416734
• LogD (pH = 7.4): 2.0255995
• Log P: 3.7103271
• 摩尔折射率: 107.102 cm^3
• 极化性: 41.053116 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5