5-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 787524
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-12(2)18-21-19(27-23-18)15-10-7-11-24(15)20(25)16-13(3)26-22-17(16)14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11H2,1-3H3
• InChIKey: JZJIUZFVSPGAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 极化性: 38.66045 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8459249
• LogD (pH = 7.4): 3.8459258
• Log P: 3.8459258
• 摩尔折射率: 101.9535 cm^3

Provided by Chembridge

• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.3