N-cyclopentyl-4-oxo-4-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butanamide

• ChemBase编号: 639091
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(onc1c1cnccc1)C1N(C(=O)CCC(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCCC1c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H25N5O3/c26-17(22-15-6-1-2-7-15)9-10-18(27)25-12-4-8-16(25)20-23-19(24-28-20)14-5-3-11-21-13-14/h3,5,11,13,15-16H,1-2,4,6-10,12H2,(H,22,26)
• InChIKey: JISYPUCJQRTEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}butanamide
• 别名: N-cyclopentyl-4-oxo-4-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.305477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3858366
• LogD (pH = 7.4): 1.3915371
• Log P: 1.3916104
• 摩尔折射率: 113.3809 cm^3
• 极化性: 39.75471 Å^3
• 极化表面积: 101.22 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: 0.37
• LOG S: -2.31
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6