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

• ChemBase编号: 534793
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(noc(c1)C)NC(=O)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c1-13-11-14(20-24-13)19-16(23)15(22)18-12-17(7-3-4-8-17)21-9-5-2-6-10-21/h11H,2-10,12H2,1H3,(H,18,22)(H,19,20,23)
• InChIKey: MCOPWEKRGNFGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-N'-{[1-(piperidin-1-yl)cyclopentyl]methyl}ethanediamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-N'-{[1-(piperidin-1-yl)cyclopentyl]methyl}ethanediamide
• 别名: N-(5-methylisoxazol-3-yl)-N'-[(1-piperidin-1-ylcyclopentyl)methyl]ethanediamide

理论计算性质

JChem

• 极化性: 34.539436 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.277193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2291069
• LogD (pH = 7.4): 0.42466527
• Log P: 1.6844593
• 摩尔折射率: 92.8039 cm^3

Provided by Chembridge

• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.77