2-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 359941
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: C(=O)(N(Cc1c(ccs1)C)CC(C)C)Cc1nc[nH]c1
• Canonical SMILES: CC(CN(C(=O)Cc1c[nH]cn1)Cc1sccc1C)C
• InChI: InChI=1S/C15H21N3OS/c1-11(2)8-18(9-14-12(3)4-5-20-14)15(19)6-13-7-16-10-17-13/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,16,17)
• InChIKey: GJTGPUPFDHJHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(1H-imidazol-4-yl)-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.998717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1970522
• LogD (pH = 7.4): 2.877074
• Log P: 2.913863
• 摩尔折射率: 81.8519 cm^3
• 极化性: 31.246355 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: 2.04
• LOG S: -3.06
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6