5-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 511026
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cn(cc2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-21(2,3)24-13-11-16(14-24)20(26)25-12-7-10-17(25)19-22-18(23-27-19)15-8-5-4-6-9-15/h4-6,8-9,11,13-14,17H,7,10,12H2,1-3H3
• InChIKey: KALHYUUWQUVDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(1-tert-butylpyrrole-3-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0145416
• LogD (pH = 7.4): 4.0145416
• Log P: 4.0145416
• 摩尔折射率: 115.644 cm^3
• 极化性: 39.77238 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.19
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4