N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 390497
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(noc(c1)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1onc(c1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H15N3O2S/c1-8-6-10(14-17-8)12(16)15(3)5-4-11-9(2)13-7-18-11/h6-7H,4-5H2,1-3H3
• InChIKey: YVBIPLMEHLTCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1566042
• LogD (pH = 7.4): 1.1569278
• Log P: 1.156932
• 摩尔折射率: 70.2115 cm^3
• 极化性: 25.661674 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.13
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4