1-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 449794
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(c(=O)c(cn(c1)CC1(ON=C(C1)C)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: CC1=NOC(C1)(C)Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-12-8-18(2,25-19-12)11-20-9-14(17(22)23)16(21)15(10-20)24-13-6-4-3-5-7-13/h3-7,9-10H,8,11H2,1-2H3,(H,22,23)
• InChIKey: JBMYJBOBPVLAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0190034
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7588227
• LogD (pH = 7.4): -0.82912236
• Log P: 1.9018812
• 摩尔折射率: 90.1912 cm^3
• 极化性: 34.354115 Å^3
• 极化表面积: 88.43 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: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.4
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5