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

• ChemBase编号: 728257
• 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)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H17N5O3/c1-10-8-11(2)19-16(23)14(10)17(24)22(3)9-13-20-15(21-25-13)12-4-6-18-7-5-12/h4-8H,9H2,1-3H3,(H,19,23)
• InChIKey: YRKDKYLDHMTXKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64260733
• LogD (pH = 7.4): 0.64305854
• Log P: 0.64315766
• 摩尔折射率: 103.6462 cm^3
• 极化性: 34.47648 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: 0.49
• LOG S: -2.09
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4