3-(pyridin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 385543
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCc1ccncc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCc1ccncc1
• InChI: InChI=1S/C20H23N3O/c1-13-10-17(20-18(11-13)14(2)15(3)23-20)12-22-19(24)5-4-16-6-8-21-9-7-16/h6-11,23H,4-5,12H2,1-3H3,(H,22,24)
• InChIKey: WKRQDWXOUXSUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 3-(pyridin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: 3-(4-pyridinyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.720478
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1876974
• LogD (pH = 7.4): 3.302522
• Log P: 3.304263
• 摩尔折射率: 97.4598 cm^3
• 极化性: 38.12616 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.99
• LOG S: -5.23
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5