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

• ChemBase编号: 483445
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2n(ccc2)C)CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-21-11-5-10-15(21)18(23)22-12-6-9-14(22)17-19-16(20-24-17)13-7-3-2-4-8-13/h2-5,7-8,10-11,14H,6,9,12H2,1H3
• InChIKey: QWMDTUGBAGFTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(1-methyl-1H-pyrrol-2-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): 2.97495
• LogD (pH = 7.4): 2.97495
• Log P: 2.97495
• 摩尔折射率: 101.7159 cm^3
• 极化性: 34.25366 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.52
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3