N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 762011
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: C(=O)(NC(C(=O)NCCc1nc[nH]c1)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H18N4O2S/c1-14(2,18-12(19)11-4-3-7-21-11)13(20)16-6-5-10-8-15-9-17-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: LYLMSJWQBYFKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[2-(1H-imidazol-4-yl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.068869
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.007921802
• LogD (pH = 7.4): 0.72915125
• Log P: 0.7811782
• 摩尔折射率: 80.6783 cm^3
• 极化性: 30.557981 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.77
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6