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

• ChemBase编号: 371396
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-4-24-14(2)13-17(15(24)3)21(26)25-12-8-11-18(25)20-22-19(23-27-20)16-9-6-5-7-10-16/h5-7,9-10,13,18H,4,8,11-12H2,1-3H3
• InChIKey: MSLRMOSPSGIHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(1-ethyl-2,5-dimethyl-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): 3.7621565
• LogD (pH = 7.4): 3.7621567
• Log P: 3.7621567
• 摩尔折射率: 116.8864 cm^3
• 极化性: 39.617966 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: 2.95
• LOG S: -4.38
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4