N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 595637
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(noc(c1)CCC)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-3-5-16-12-17(22-27-16)19(26)21-13-15-6-4-7-20-18(15)24-10-8-23(9-11-24)14(2)25/h4,6-7,12H,3,5,8-11,13H2,1-2H3,(H,21,26)
• InChIKey: HNHCNOYQDVBZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-propylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.342662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56819284
• LogD (pH = 7.4): 1.2249079
• Log P: 1.2479262
• 摩尔折射率: 102.8969 cm^3
• 极化性: 37.86009 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.32
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6