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

• ChemBase编号: 382636
• 分子式: C15H12ClN5O3
• 平均质量: 345.74048
• 单一同位素质量: 345.06286695
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ncccc2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H12ClN5O3/c1-21(15(23)9-6-10(16)14(22)18-7-9)8-12-19-13(20-24-12)11-4-2-3-5-17-11/h2-7H,8H2,1H3,(H,18,22)
• InChIKey: IEKHVFJKGJDDTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2030566
• LogD (pH = 7.4): 1.1974707
• Log P: 1.2031288
• 摩尔折射率: 97.8893 cm^3
• 极化性: 32.720566 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.242631

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.41
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4