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

• ChemBase编号: 442293
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C)C
• InChI: InChI=1S/C19H23N3OS/c1-10-7-8-16-15(9-10)11(2)17(21-16)19(23)22(6)12(3)18-13(4)24-14(5)20-18/h7-9,12,21H,1-6H3
• InChIKey: JBALIIYJBKFJPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1159887
• LogD (pH = 7.4): 4.1192303
• Log P: 4.1192718
• 摩尔折射率: 99.2659 cm^3
• 极化性: 38.308132 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.71
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3