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

• ChemBase编号: 459330
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(c(nc(o1)CC)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-5-12-16-10(3)13(19-12)14(18)17(4)7-6-11-9(2)15-8-20-11/h8H,5-7H2,1-4H3
• InChIKey: OYHUMSILKFNGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-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): 1.0235096
• LogD (pH = 7.4): 1.023834
• Log P: 1.0238382
• 摩尔折射率: 78.2378 cm^3
• 极化性: 29.239521 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.55
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5