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

• ChemBase编号: 434652
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H16ClN5O3/c1-9-13(16(24)20-10(2)14(9)18)17(25)23(3)8-12-21-15(22-26-12)11-6-4-5-7-19-11/h4-7H,8H2,1-3H3,(H,20,24)
• InChIKey: YTFDAFOYZDFOQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5797141
• LogD (pH = 7.4): 1.5776253
• Log P: 1.579741
• 摩尔折射率: 107.9904 cm^3
• 极化性: 36.369076 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4