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

• ChemBase编号: 689687
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(C(c1nocc1)C)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11(15-6-7-22-19-15)20(2)10-13-8-12-4-5-14(23-3)9-16(12)18-17(13)21/h4-9,11H,10H2,1-3H3,(H,18,21)
• InChIKey: PMHOWGNNWCRUPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5026172
• LogD (pH = 7.4): 2.6976402
• Log P: 2.78814
• 摩尔折射率: 95.923 cm^3
• 极化性: 35.50046 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.48
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5