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

• ChemBase编号: 349688
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O3/c1-10-9-11(2)20-17(24)14(10)16(23)19-8-6-13-21-15(22-25-13)12-5-3-4-7-18-12/h3-5,7,9H,6,8H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: HSGHLCKMVULOMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98546296
• LogD (pH = 7.4): 0.9853723
• Log P: 0.9854643
• 摩尔折射率: 103.0769 cm^3
• 极化性: 34.486584 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.24
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5