N-methyl-3-(2-methylpropyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 821333
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c1(C(=O)N(Cc2sccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cccs1)C)C
• InChI: InChI=1S/C14H18N2O2S/c1-10(2)7-11-8-13(18-15-11)14(17)16(3)9-12-5-4-6-19-12/h4-6,8,10H,7,9H2,1-3H3
• InChIKey: CZGHAPJWJCJYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpropyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-(2-thienylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7566323
• LogD (pH = 7.4): 2.756633
• Log P: 2.756633
• 摩尔折射率: 76.1198 cm^3
• 极化性: 28.40262 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.89
• LOG S: -3.7
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5