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

• ChemBase编号: 656243
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(cc(o1)CNC(=O)CCC(=O)NC1CCCC1)c1cnccc1
• Canonical SMILES: O=C(NCc1onc(c1)c1cccnc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H22N4O3/c23-17(7-8-18(24)21-14-5-1-2-6-14)20-12-15-10-16(22-25-15)13-4-3-9-19-11-13/h3-4,9-11,14H,1-2,5-8,12H2,(H,20,23)(H,21,24)
• InChIKey: DPAQDKKOHMPCGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59809387
• LogD (pH = 7.4): 0.6139023
• Log P: 0.6141087
• 摩尔折射率: 91.9274 cm^3
• 极化性: 36.476784 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.29
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7