1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 695901
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2C(C(=O)NCc3ncccc3)CNCC2)noc(c1)C(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1noc(c1)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O3/c1-12(2)16-9-14(22-26-16)18(25)23-8-7-19-11-15(23)17(24)21-10-13-5-3-4-6-20-13/h3-6,9,12,15,19H,7-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: CUOJIQDUBXJRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(5-isopropyl-3-isoxazolyl)carbonyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.974293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3220541
• LogD (pH = 7.4): 0.101147
• Log P: 0.2677078
• 摩尔折射率: 95.3828 cm^3
• 极化性: 36.401356 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: -1.64
• LOG S: -0.41
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5