N,N-bis(1,3-oxazol-4-ylmethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 586662
• 分子式: C20H16N4O4
• 平均质量: 376.36544
• 单一同位素质量: 376.11715501
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C20H16N4O4/c25-19-17(6-7-18(23-19)14-4-2-1-3-5-14)20(26)24(8-15-10-27-12-21-15)9-16-11-28-13-22-16/h1-7,10-13H,8-9H2,(H,23,25)
• InChIKey: QOVMMSFDIRLDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.108936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03808026
• LogD (pH = 7.4): 0.037340544
• Log P: 0.03809183
• 摩尔折射率: 101.0179 cm^3
• 极化性: 37.52986 Å^3
• 极化表面积: 101.47 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.12
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 6