2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 607926
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(n(ccn1)C)SCC(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(CSc1nccn1C)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C16H16N4OS/c1-20-7-6-17-16(20)22-11-15(21)19-10-12-8-13-4-2-3-5-14(13)18-9-12/h2-9H,10-11H2,1H3,(H,19,21)
• InChIKey: BPRRUCXKFWZMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(1-methylimidazol-2-yl)sulfanyl]-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-[(1-methyl-1H-imidazol-2-yl)thio]-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.076749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6778754
• LogD (pH = 7.4): 1.8536652
• Log P: 1.8564297
• 摩尔折射率: 87.6267 cm^3
• 极化性: 34.91265 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5