N-(furan-2-ylmethyl)-4,6-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 780483
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1sccc1)Cc1occc1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C18H18N2O3S/c1-12-9-13(2)19-17(21)16(12)18(22)20(10-14-5-3-7-23-14)11-15-6-4-8-24-15/h3-9H,10-11H2,1-2H3,(H,19,21)
• InChIKey: XMPHKSHGOJGXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4,6-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4,6-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-4,6-dimethyl-2-oxo-N-(2-thienylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033744
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1120214
• LogD (pH = 7.4): 2.1119332
• Log P: 2.1120226
• 摩尔折射率: 94.3423 cm^3
• 极化性: 35.083122 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.3
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 5