1-ethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 428272
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-2-24-13-15(11-17(24)12-21)14-25-10-6-9-18(25)20-22-19(23-26-20)16-7-4-3-5-8-16/h3-5,7-8,11,13,18H,2,6,9-10,14H2,1H3
• InChIKey: INRPXWLANPAENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2881634
• LogD (pH = 7.4): 3.6963758
• Log P: 3.861482
• 摩尔折射率: 111.857 cm^3
• 极化性: 38.453365 Å^3
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.55
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 5