N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 643620
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C14H20N4O2S/c1-5-6-11-16-17-12(20-11)14(19)18(4)7-10-8-21-13(15-10)9(2)3/h8-9H,5-7H2,1-4H3
• InChIKey: FOQQSHVTCGFJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7291226
• LogD (pH = 7.4): 1.7297093
• Log P: 1.7297168
• 摩尔折射率: 81.9421 cm^3
• 极化性: 30.317982 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: 1.77
• LOG S: -2.96
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6