N-[3-(1H-imidazol-1-yl)propyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 416380
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCCCn1cncc1)C
• Canonical SMILES: O=C(CSc1cn(c2c1cccc2)C)NCCCn1cncc1
• InChI: InChI=1S/C17H20N4OS/c1-20-11-16(14-5-2-3-6-15(14)20)23-12-17(22)19-7-4-9-21-10-8-18-13-21/h2-3,5-6,8,10-11,13H,4,7,9,12H2,1H3,(H,19,22)
• InChIKey: MGYPFNMCXSSRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.565871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.94133437
• LogD (pH = 7.4): 1.4055052
• Log P: 1.4741706
• 摩尔折射率: 94.5571 cm^3
• 极化性: 37.17429 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.93
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7