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

• ChemBase编号: 572797
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(noc1CN(C(=O)CCC(=O)NC1CCCC1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CCC(=O)NC1CCCC1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-23(17(25)7-6-15(24)20-14-4-2-3-5-14)12-16-21-18(22-26-16)13-8-10-19-11-9-13/h8-11,14H,2-7,12H2,1H3,(H,20,24)
• InChIKey: XYKRGPURALUOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84127605
• LogD (pH = 7.4): 0.8418183
• Log P: 0.8418252
• 摩尔折射率: 106.0946 cm^3
• 极化性: 36.8032 Å^3
• 极化表面积: 101.22 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: 0.2
• LOG S: -3.28
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7