N'-cyclopentyl-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanediamide

• ChemBase编号: 357162
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1CCN(C(=O)CCC(=O)NC1CCCC1)C)C(C)C
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-12(2)17-19-14(20-24-17)10-11-21(3)16(23)9-8-15(22)18-13-6-4-5-7-13/h12-13H,4-11H2,1-3H3,(H,18,22)
• InChIKey: HLIGZUKDEOYFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylsuccinamide
• 别名: N'-cyclopentyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.966243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6086644
• LogD (pH = 7.4): 1.6086645
• Log P: 1.6086645
• 摩尔折射率: 91.3656 cm^3
• 极化性: 34.72377 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.38
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8