N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 541092
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cnc(s1)CN1CCCC1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H24N4OS/c1-22(12-13-24-11-8-16-6-2-3-7-17(16)24)20(25)18-14-21-19(26-18)15-23-9-4-5-10-23/h2-3,6-8,11,14H,4-5,9-10,12-13,15H2,1H3
• InChIKey: ZUUUOQGAELZYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5533134
• LogD (pH = 7.4): 2.5538025
• Log P: 2.60699
• 摩尔折射率: 105.4052 cm^3
• 极化性: 41.28024 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6