N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 715789
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(nc(cs1)CNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)N1CCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C21H26N4OS/c1-13-8-14(2)20-18(9-13)17(15(3)23-20)10-19(26)22-11-16-12-27-21(24-16)25-6-4-5-7-25/h8-9,12,23H,4-7,10-11H2,1-3H3,(H,22,26)
• InChIKey: UDCIMPWBDPOIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.320626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.015344
• LogD (pH = 7.4): 4.015718
• Log P: 4.0157228
• 摩尔折射率: 111.1448 cm^3
• 极化性: 42.68346 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.86
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5