1-cyclopentyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 463353
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(on1)COC)C1CCCC1
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C15H22N4O4/c1-22-9-13-17-12(18-23-13)7-16-15(21)10-6-14(20)19(8-10)11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H,16,21)
• InChIKey: XDBNAFQELAOJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.627922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20287491
• LogD (pH = 7.4): -0.20287712
• Log P: -0.20287476
• 摩尔折射率: 82.0061 cm^3
• 极化性: 31.166002 Å^3
• 极化表面积: 97.56 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: -0.8
• LOG S: -2.18
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6