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

• ChemBase编号: 856742
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)19-22-20(27-23-19)17-10-7-13-25(17)21(26)18-12-11-16(24(18)3)15-8-5-4-6-9-15/h4-6,8-9,11-12,14,17H,7,10,13H2,1-3H3
• InChIKey: QYKLVHQDGAQWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-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): 3.8498237
• LogD (pH = 7.4): 3.849824
• Log P: 3.849824
• 摩尔折射率: 105.1443 cm^3
• 极化性: 40.35173 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: 1.4
• LOG S: -3.05
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4