N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 854215
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C17H22N2O2S/c1-12(2)15-11-16(21-18-15)17(20)19(4)9-10-22-14-7-5-13(3)6-8-14/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: ROWCHTFNRICJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6143503
• LogD (pH = 7.4): 3.614351
• Log P: 3.614351
• 摩尔折射率: 92.1345 cm^3
• 极化性: 34.52411 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: 3.53
• LOG S: -4.54
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6