N-[3-(furan-2-yl)-3-phenylpropyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 467809
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-14-13-18(21(25)23-15(14)2)20(24)22-11-10-17(19-9-6-12-26-19)16-7-4-3-5-8-16/h3-9,12-13,17H,10-11H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: NCCCDNLVLSUBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-3-phenylpropyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)-3-phenylpropyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(2-furyl)-3-phenylpropyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003568
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.32709
• LogD (pH = 7.4): 2.3269956
• Log P: 2.3270915
• 摩尔折射率: 102.0197 cm^3
• 极化性: 38.244553 Å^3
• 极化表面积: 71.34 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: 2.72
• LOG S: -4.08
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 6