N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 633709
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: O=C(CSc1[nH]c2c(n1)cc(cc2)C)NCCn1cnc(c1C)C
• InChI: InChI=1S/C17H21N5OS/c1-11-4-5-14-15(8-11)21-17(20-14)24-9-16(23)18-6-7-22-10-19-12(2)13(22)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: OITQFKZQKRJZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 10.663425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89264655
• LogD (pH = 7.4): 1.740472
• Log P: 1.9066339
• 摩尔折射率: 96.8747 cm^3
• 极化性: 37.984047 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.61
• LOG S: -3.93
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6