N-methyl-3-(2-methylpropyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 512036
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1onc(c1)CC(C)C)C
• InChI: InChI=1S/C17H22N2O2S/c1-12(2)8-14-10-16(21-18-14)17(20)19(3)11-13-6-5-7-15(9-13)22-4/h5-7,9-10,12H,8,11H2,1-4H3
• InChIKey: RIGALMWQYFDVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpropyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-[3-(methylthio)benzyl]isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4719682
• LogD (pH = 7.4): 3.471969
• Log P: 3.471969
• 摩尔折射率: 91.9888 cm^3
• 极化性: 34.596622 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.43
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6