2-[5-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 676043
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(onc1C(C)C)C1N(Cc2oc(cc2)c2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C21H22N4O2/c1-14(2)20-23-21(27-24-20)18-8-5-11-25(18)13-16-9-10-19(26-16)17-7-4-3-6-15(17)12-22/h3-4,6-7,9-10,14,18H,5,8,11,13H2,1-2H3
• InChIKey: BOXRRNOPEDUQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-(5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8255017
• LogD (pH = 7.4): 4.1698833
• Log P: 4.3070517
• 摩尔折射率: 103.3947 cm^3
• 极化性: 40.12664 Å^3
• 极化表面积: 79.09 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: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.33
• 极化表面积: 79.09 Å^2
• 可自由旋转的化学键: 5