N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 521353
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1c(scc1CN(C(=O)CCCn1c(ncc1)C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCCn1ccnc1C
• InChI: InChI=1S/C16H24N4OS/c1-12(2)16-18-14(11-22-16)10-19(4)15(21)6-5-8-20-9-7-17-13(20)3/h7,9,11-12H,5-6,8,10H2,1-4H3
• InChIKey: OOVYQZCIHBIELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(2-methylimidazol-1-yl)butanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(2-methyl-1H-imidazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6634039
• LogD (pH = 7.4): 1.4318336
• Log P: 1.676908
• 摩尔折射率: 88.4457 cm^3
• 极化性: 33.98778 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7