2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 767616
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: c1(nc(cs1)CNC(=O)CSc1cn(c2c1cccc2)C)N1CCCC1
• Canonical SMILES: O=C(CSc1cn(c2c1cccc2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4OS2/c1-22-11-17(15-6-2-3-7-16(15)22)25-13-18(24)20-10-14-12-26-19(21-14)23-8-4-5-9-23/h2-3,6-7,11-12H,4-5,8-10,13H2,1H3,(H,20,24)
• InChIKey: USTATRKGLAKJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-[(1-methyl-1H-indol-3-yl)thio]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.818511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1697345
• LogD (pH = 7.4): 3.170108
• Log P: 3.170113
• 摩尔折射率: 108.4929 cm^3
• 极化性: 42.20778 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6