N-cyclopentyl-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 700954
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(onc1C(C)C)C1N(C(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)NC1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-10(2)13-17-14(21-18-13)12-8-5-9-19(12)15(20)16-11-6-3-4-7-11/h10-12H,3-9H2,1-2H3,(H,16,20)
• InChIKey: FUONDDWXPGARLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-cyclopentyl-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-cyclopentyl-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.66204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6938539
• LogD (pH = 7.4): 2.693854
• Log P: 2.693854
• 摩尔折射率: 79.9137 cm^3
• 极化性: 30.226513 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3