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

• ChemBase编号: 818780
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1CNC(=O)C(N1CCCC1)c1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c26-20(18(25-11-4-5-12-25)16-9-6-10-21-13-16)22-14-17-23-19(24-27-17)15-7-2-1-3-8-15/h6,9-10,13,15,18H,1-5,7-8,11-12,14H2,(H,22,26)
• InChIKey: NWKOHXBXVFNTLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1409756
• LogD (pH = 7.4): 2.3063679
• Log P: 2.3896306
• 摩尔折射率: 102.9159 cm^3
• 极化性: 39.27902 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.52
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6