N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(thiophen-2-yl)butanamide

• ChemBase编号: 582321
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1c([nH]cc1)CN(C(=O)CCCc1sccc1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)CCCc1cccs1
• InChI: InChI=1S/C13H17N3OS/c1-16(10-12-14-7-8-15-12)13(17)6-2-4-11-5-3-9-18-11/h3,5,7-9H,2,4,6,10H2,1H3,(H,14,15)
• InChIKey: SHLDHFXKLFKFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(thiophen-2-yl)butanamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.607375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1022028
• LogD (pH = 7.4): 1.7078696
• Log P: 1.7325919
• 摩尔折射率: 72.1215 cm^3
• 极化性: 27.65421 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6