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

• ChemBase编号: 639933
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O3/c1-5-15-12(2)10-13(19(26)24(15)4)18(25)23(3)11-16-21-17(22-27-16)14-8-6-7-9-20-14/h6-10H,5,11H2,1-4H3
• InChIKey: MEOZJRTVNMSVCT-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7590663
• LogD (pH = 7.4): 1.7590667
• Log P: 1.7590667
• 摩尔折射率: 112.6949 cm^3
• 极化性: 38.15605 Å^3
• 极化表面积: 92.43 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: 0
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5