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

• ChemBase编号: 832457
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1cccnc1
• InChI: InChI=1S/C18H19N3O/c1-13-5-6-15-9-16(18(22)20-17(15)8-13)12-21(2)11-14-4-3-7-19-10-14/h3-10H,11-12H2,1-2H3,(H,20,22)
• InChIKey: ZGHNSIMQVWHGLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20011972
• LogD (pH = 7.4): 1.9221995
• Log P: 2.4408903
• 摩尔折射率: 90.6347 cm^3
• 极化性: 33.67208 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: 2.45
• LOG S: -2.13
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4