1-[1-(dimethylamino)propan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 332544
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(CN(C)C)C)C(=O)O
• Canonical SMILES: CC(n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)CN(C)C
• InChI: InChI=1S/C17H20N2O4/c1-12(9-18(2)3)19-10-14(17(21)22)16(20)15(11-19)23-13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,21,22)
• InChIKey: RWPBHLZQSOEQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethylamino)propan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[1-(dimethylamino)propan-2-yl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[2-(dimethylamino)-1-methylethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8031185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49444884
• LogD (pH = 7.4): -0.53280985
• Log P: -0.49089634
• 摩尔折射率: 87.6506 cm^3
• 极化性: 33.30627 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -1.3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6