N-[2-(1H-imidazol-4-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 505788
• 分子式: C11H14N4OS
• 平均质量: 250.32006
• 单一同位素质量: 250.08883209
• SMILES: n1c(CC(=O)NCCc2nc[nH]c2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C11H14N4OS/c1-8-15-10(6-17-8)4-11(16)13-3-2-9-5-12-7-14-9/h5-7H,2-4H2,1H3,(H,12,14)(H,13,16)
• InChIKey: NMOTWGJVIQYMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.095857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67053473
• LogD (pH = 7.4): 0.06787911
• Log P: 0.119923115
• 摩尔折射率: 65.1062 cm^3
• 极化性: 24.893703 Å^3
• 极化表面积: 70.67 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: -0.78
• LOG S: -1.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5