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

• ChemBase编号: 676477
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: n1c(scc1CN(C(=O)CCCn1c(ncc1)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCCn1ccnc1C
• InChI: InChI=1S/C17H20N4OS2/c1-13-18-7-9-21(13)8-3-6-16(22)20(2)11-14-12-24-17(19-14)15-5-4-10-23-15/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3
• InChIKey: JLKYEXCWWFECOO-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-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: N-methyl-4-(2-methylimidazol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• 别名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0993037
• LogD (pH = 7.4): 1.8671722
• Log P: 2.1122394
• 摩尔折射率: 106.7951 cm^3
• 极化性: 37.49876 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: 1.83
• LOG S: -3.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7