2-[2-(ethylcarbamoyl)phenyl]-N-propylpyridine-3-carboxamide

• ChemBase编号: 560218
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(c2c(C(=O)NCC)cccc2)nccc1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1cccnc1c1ccccc1C(=O)NCC
• InChI: InChI=1S/C18H21N3O2/c1-3-11-21-18(23)15-10-7-12-20-16(15)13-8-5-6-9-14(13)17(22)19-4-2/h5-10,12H,3-4,11H2,1-2H3,(H,19,22)(H,21,23)
• InChIKey: RXSOYUBQLLIBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylcarbamoyl)phenyl]-N-propylpyridine-3-carboxamide
• IUPAC传统名: 2-[2-(ethylcarbamoyl)phenyl]-N-propylpyridine-3-carboxamide
• 别名: 2-{2-[(ethylamino)carbonyl]phenyl}-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.439533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1728003
• LogD (pH = 7.4): 2.1734123
• Log P: 2.1734202
• 摩尔折射率: 90.6367 cm^3
• 极化性: 35.263363 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.96
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6