N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 393731
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: c1(=O)cc(C(=O)NCC(COc2ccc(Cl)cc2)O)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC(COc1ccc(cc1)Cl)O
• InChI: InChI=1S/C17H19ClN2O4/c1-2-20-8-7-12(9-16(20)22)17(23)19-10-14(21)11-24-15-5-3-13(18)4-6-15/h3-9,14,21H,2,10-11H2,1H3,(H,19,23)
• InChIKey: IIVIGSOFEPIEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.066892
• LogD (pH = 7.4): 1.0668925
• Log P: 1.0668926
• 摩尔折射率: 91.7282 cm^3
• 极化性: 35.00429 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7