2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 371924
• 分子式: C10H17N3OS
• 平均质量: 227.32648
• 单一同位素质量: 227.10923318
• SMILES: c1(n(ccn1)C)SCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C10H17N3OS/c1-8(2)9(14)11-5-7-15-10-12-4-6-13(10)3/h4,6,8H,5,7H2,1-3H3,(H,11,14)
• InChIKey: LLZPHXXBKLTMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• 别名: 2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.546091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2189778
• LogD (pH = 7.4): 1.3937321
• Log P: 1.3966185
• 摩尔折射率: 62.9399 cm^3
• 极化性: 24.23454 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 0.9
• LOG S: -3.05
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4