N-[3-(pyridin-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 816727
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCCc1ccncc1
• InChI: InChI=1S/C21H25N3O/c1-14-6-7-15(2)21-20(14)18(16(3)24-21)13-19(25)23-10-4-5-17-8-11-22-12-9-17/h6-9,11-12,24H,4-5,10,13H2,1-3H3,(H,23,25)
• InChIKey: XIMRJTOODTUNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(pyridin-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(4-pyridinyl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.847191
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.476224
• LogD (pH = 7.4): 3.5911808
• Log P: 3.592924
• 摩尔折射率: 102.2148 cm^3
• 极化性: 39.97428 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.88
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6