2-(5-acetylthiophen-3-yl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 399270
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)Cc2cc(sc2)C(=O)C)cc1
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H19N3O2S/c1-13(23)18-9-16(12-25-18)10-19(24)21-11-15-3-5-17(6-4-15)22-8-7-20-14(22)2/h3-9,12H,10-11H2,1-2H3,(H,21,24)
• InChIKey: MIFURPGHJWCCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.697766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1567717
• LogD (pH = 7.4): 1.974741
• Log P: 2.1089587
• 摩尔折射率: 108.3789 cm^3
• 极化性: 37.90046 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.96
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6