5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 569831
• 分子式: C13H15ClN4O4
• 平均质量: 326.7356
• 单一同位素质量: 326.07818266
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1c[nH]c(=O)c(c1)Cl)CC
• InChI: InChI=1S/C13H15ClN4O4/c1-3-18(6-11-16-10(7-21-2)17-22-11)13(20)8-4-9(14)12(19)15-5-8/h4-5H,3,6-7H2,1-2H3,(H,15,19)
• InChIKey: RLCFKNNWHWUROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3265851
• LogD (pH = 7.4): 0.32099846
• Log P: 0.32665744
• 摩尔折射率: 80.8335 cm^3
• 极化性: 29.653048 Å^3
• 极化表面积: 97.56 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: -0.98
• LOG S: -2.06
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6