3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 366988
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(C(c1ccncc1)C)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C19H21N3OS/c1-13(14-6-8-20-9-7-14)22(2)12-16-10-15-4-5-17(24-3)11-18(15)21-19(16)23/h4-11,13H,12H2,1-3H3,(H,21,23)
• InChIKey: HUWPABPVUYRKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-{[methyl(1-pyridin-4-ylethyl)amino]methyl}-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.361194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38679725
• LogD (pH = 7.4): 2.1607623
• Log P: 2.972261
• 摩尔折射率: 102.7712 cm^3
• 极化性: 38.630863 Å^3

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.81