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

• ChemBase编号: 664671
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C19H23N3OS/c1-11-8-12(2)17-15(9-11)13(3)18(21-17)19(23)22(5)7-6-16-14(4)20-10-24-16/h8-10,21H,6-7H2,1-5H3
• InChIKey: RRBDVWAFJCBACU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.6
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.24

JChem

• 摩尔折射率: 100.0794 cm^3
• 极化性: 38.311092 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
• Acid pKa: 14.062235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7656744
• LogD (pH = 7.4): 3.765998
• Log P: 3.7660022