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

• ChemBase编号: 390323
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1CCOC)C1CN(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-23-12-14(9-16(23)10-19)11-22-7-4-5-15(13-22)18-20-17(21-25-18)6-8-24-2/h9,12,15H,3-8,11,13H2,1-2H3
• InChIKey: KCADZRJRXQFQKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51198137
• LogD (pH = 7.4): 1.2770398
• Log P: 2.109329
• 摩尔折射率: 97.0801 cm^3
• 极化性: 36.099876 Å^3
• 极化表面积: 80.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.81
• 极化表面积: 80.11 Å^2
• 可自由旋转的化学键: 7