N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 778534
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)CN1C(=O)CCC1C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)CN1C(C)CCC1=O
• InChI: InChI=1S/C16H24N4O3/c1-11-7-8-14(21)20(11)10-15(22)19(2)9-13-17-16(23-18-13)12-5-3-4-6-12/h11-12H,3-10H2,1-2H3
• InChIKey: AKCJFFHMSDGXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• 极化性: 32.178547 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.42163
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0677408
• LogD (pH = 7.4): 1.0677409
• Log P: 1.0677409
• 摩尔折射率: 85.0549 cm^3

Provided by Chembridge

• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.19