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

• ChemBase编号: 752349
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)ncoc1C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1ncoc1C)C)C
• InChI: InChI=1S/C12H15N3O2S/c1-7-5-18-11(14-7)8(2)15(4)12(16)10-9(3)17-6-13-10/h5-6,8H,1-4H3
• InChIKey: VRXSRTSACLFMBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9549816
• LogD (pH = 7.4): 0.95510644
• Log P: 0.95510805
• 摩尔折射率: 68.6503 cm^3
• 极化性: 25.659386 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.67
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3