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

• ChemBase编号: 736022
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C(c1scc(n1)C)C)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-6-11-16-9(3)12(19-11)14(18)17(5)10(4)13-15-8(2)7-20-13/h7,10H,6H2,1-5H3
• InChIKey: RCAVPZTZVLIUPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2445412
• LogD (pH = 7.4): 1.2446667
• Log P: 1.2446682
• 摩尔折射率: 77.4092 cm^3
• 极化性: 29.240068 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: 0.84
• LOG S: -2.06
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4