2-{5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 448601
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC1c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H19N5O3/c1-3-14-20-11(2)15(25-14)18(24)23-10-6-8-13(23)17-21-16(22-26-17)12-7-4-5-9-19-12/h4-5,7,9,13H,3,6,8,10H2,1-2H3
• InChIKey: WPLFPODHPPKZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-(5-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.926649
• LogD (pH = 7.4): 1.9266497
• Log P: 1.9266497
• 摩尔折射率: 103.9 cm^3
• 极化性: 35.316334 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.74
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4