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

• ChemBase编号: 785130
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C21H25N3O/c1-6-16-7-8-17(22-11-16)12-24(5)21(25)20-15(4)18-10-13(2)9-14(3)19(18)23-20/h7-11,23H,6,12H2,1-5H3
• InChIKey: FEHPVWQFQVBLRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3276978
• LogD (pH = 7.4): 4.375875
• Log P: 4.3765283
• 摩尔折射率: 102.5931 cm^3
• 极化性: 39.68056 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: 2.65
• LOG S: -2.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4