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

• ChemBase编号: 862625
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H28N4O3/c1-7-23(11-16-20-17(26-21-16)10-12(2)3)19(25)14-8-9-15(13(4)5)22(6)18(14)24/h8-9,12-13H,7,10-11H2,1-6H3
• InChIKey: HVFTYOWVUVLAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-isopropyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6355178
• LogD (pH = 7.4): 2.635518
• Log P: 2.635518
• 摩尔折射率: 103.1518 cm^3
• 极化性: 37.897007 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7