1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 358163
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2C(C(=O)Nc3cnc(cc3)C)CNCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)8-15-9-17(27-23-15)19(26)24-7-6-20-11-16(24)18(25)22-14-5-4-13(3)21-10-14/h4-5,9-10,12,16,20H,6-8,11H2,1-3H3,(H,22,25)
• InChIKey: UAICWUCHHGMZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0632751
• LogD (pH = 7.4): 0.4534856
• Log P: 0.62128943
• 摩尔折射率: 101.9145 cm^3
• 极化性: 38.149986 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5