N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 777956
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)C(NC(=O)c1cccs1)(C)C)Cc1ncc[nH]1
• InChI: InChI=1S/C14H18N4O2S/c1-14(2,17-12(19)10-5-4-8-21-10)13(20)18(3)9-11-15-6-7-16-11/h4-8H,9H2,1-3H3,(H,15,16)(H,17,19)
• InChIKey: MFMPRNYDRVKTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{2-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.5991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12916051
• LogD (pH = 7.4): 0.7348152
• Log P: 0.759536
• 摩尔折射率: 80.7248 cm^3
• 极化性: 30.557362 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.8
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5