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

• ChemBase编号: 388492
• 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(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C)c1cccnc1
• InChI: InChI=1S/C21H25N3O/c1-6-18(16-8-7-9-22-12-16)24(5)21(25)20-15(4)17-11-13(2)10-14(3)19(17)23-20/h7-12,18,23H,6H2,1-5H3
• InChIKey: QZILXEACQZFXAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.207558
• LogD (pH = 7.4): 4.2752104
• Log P: 4.2761636
• 摩尔折射率: 102.4159 cm^3
• 极化性: 39.75938 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