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

• ChemBase编号: 703650
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(no1)COC)C1CCCC1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C16H24N4O4/c1-23-10-13-18-14(24-19-13)6-7-17-16(22)11-8-15(21)20(9-11)12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,17,22)
• InChIKey: HRLIALOTNDWARX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.012094538
• LogD (pH = 7.4): -0.01209442
• Log P: -0.012094408
• 摩尔折射率: 86.7055 cm^3
• 极化性: 32.990856 Å^3
• 极化表面积: 97.56 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: 1
• Log P: -0.63
• LOG S: -2.42
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7