6,8-dimethyl-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 846047
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)Cc1ncccc1C
• InChI: InChI=1S/C20H23N3O/c1-13-8-15(3)19-16(9-13)10-17(20(24)22-19)11-23(4)12-18-14(2)6-5-7-21-18/h5-10H,11-12H2,1-4H3,(H,22,24)
• InChIKey: CVAKTGRNKZSHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0057416
• LogD (pH = 7.4): 3.3926954
• Log P: 3.549205
• 摩尔折射率: 100.1949 cm^3
• 极化性: 37.20632 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4