N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 785505
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C(N1CCCC1)c1cnccc1)CC
• Canonical SMILES: CCN(C(=O)C(c1cccnc1)N1CCCC1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H27N5O2/c1-2-24(14-17-22-19(27-23-17)15-7-5-8-15)20(26)18(25-11-3-4-12-25)16-9-6-10-21-13-16/h6,9-10,13,15,18H,2-5,7-8,11-12,14H2,1H3
• InChIKey: CYFAFPKKIBKUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5271477
• LogD (pH = 7.4): 1.9580321
• Log P: 2.1345232
• 摩尔折射率: 103.3592 cm^3
• 极化性: 39.27936 Å^3
• 极化表面积: 75.36 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: 1.57
• LOG S: -1.94
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7