N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 437102
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C17H20N4OS/c1-9-6-10(2)14-13(7-9)11(3)15(21-14)16(22)19-5-4-12-8-23-17(18)20-12/h6-8,21H,4-5H2,1-3H3,(H2,18,20)(H,19,22)
• InChIKey: BCLINJMQQLEEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 3

JChem

• 摩尔折射率: 94.2926 cm^3
• 极化性: 35.839718 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.09434
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1046164
• LogD (pH = 7.4): 3.162865
• Log P: 3.163664