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

• ChemBase编号: 385388
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C(c1scnc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C18H21N3OS/c1-10-6-11(2)16-14(7-10)12(3)17(20-16)18(22)21(5)13(4)15-8-19-9-23-15/h6-9,13,20H,1-5H3
• InChIKey: LTQZCXSZROWHBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048977
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7624793
• LogD (pH = 7.4): 3.7625449
• Log P: 3.7625458
• 摩尔折射率: 95.0413 cm^3
• 极化性: 36.552593 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: 1.72
• LOG S: -3.05
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3