N-[1-(1H-indol-2-yl)ethyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 727718
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(C(c1[nH]c2c(c1)cccc2)C)C
• Canonical SMILES: CC(N(C(=O)c1sc(nc1C)C(C)C)C)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N3OS/c1-11(2)18-20-12(3)17(24-18)19(23)22(5)13(4)16-10-14-8-6-7-9-15(14)21-16/h6-11,13,21H,1-5H3
• InChIKey: PLHRXTYSEWQYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.578161
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.720184
• LogD (pH = 7.4): 3.720238
• Log P: 3.7202387
• 摩尔折射率: 98.1513 cm^3
• 极化性: 38.47247 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.0
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4