1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 361642
• 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)NCc3ccncc3)CNCC2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCNCC1C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C18H23N5O3/c1-12(2)14-9-16(26-22-14)18(25)23-8-7-20-11-15(23)17(24)21-10-13-3-5-19-6-4-13/h3-6,9,12,15,20H,7-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: MBRVBFWGYMHXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.453497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6732216
• LogD (pH = 7.4): -0.15971856
• Log P: 0.008222439
• 摩尔折射率: 95.8021 cm^3
• 极化性: 36.39793 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: -1.84
• LOG S: -0.24
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5