2-ethyl-N,4-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 671717
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)C)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(Cc1noc(n1)CC(C)C)C)C
• InChI: InChI=1S/C15H22N4O2S/c1-6-13-16-10(4)14(22-13)15(20)19(5)8-11-17-12(21-18-11)7-9(2)3/h9H,6-8H2,1-5H3
• InChIKey: CFBUVHUWEUVYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6392524
• LogD (pH = 7.4): 2.6393218
• Log P: 2.6393228
• 摩尔折射率: 86.538 cm^3
• 极化性: 32.069946 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6