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

• ChemBase编号: 661795
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: c1(C(=O)N(Cc2cocc2)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)Cc1cocc1
• InChI: InChI=1S/C13H14N2O3/c1-14-8-11(3-4-12(14)16)13(17)15(2)7-10-5-6-18-9-10/h3-6,8-9H,7H2,1-2H3
• InChIKey: FRNAVHCGSZRUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N,1-dimethyl-6-oxopyridine-3-carboxamide
• 别名: N-(3-furylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.18071932
• LogD (pH = 7.4): 0.18071999
• Log P: 0.18071999
• 摩尔折射率: 67.6828 cm^3
• 极化性: 24.99959 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.99
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 3