3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 636800
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1nccn1C)C
• InChI: InChI=1S/C17H20N4OS/c1-20(11-16-18-6-7-21(16)2)10-13-8-12-4-5-14(23-3)9-15(12)19-17(13)22/h4-9H,10-11H2,1-3H3,(H,19,22)
• InChIKey: HHQGSZZTNYCLHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9218916
• LogD (pH = 7.4): 1.887998
• Log P: 1.951731
• 摩尔折射率: 97.6878 cm^3
• 极化性: 36.25233 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.36
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5