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

• ChemBase编号: 628311
• 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(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C)c1ccccn1
• InChI: InChI=1S/C21H25N3O/c1-6-18(17-9-7-8-10-22-17)24(5)21(25)20-15(4)16-12-13(2)11-14(3)19(16)23-20/h7-12,18,23H,6H2,1-5H3
• InChIKey: LBGHRHVLNOBAAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.047647
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.495543
• LogD (pH = 7.4): 4.5096416
• Log P: 4.5098248
• 摩尔折射率: 101.9688 cm^3
• 极化性: 39.760338 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: 2.53
• LOG S: -2.51
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4