1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 364867
• 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)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCNCC1C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-15-22-12(2)16(26-15)18(25)23-9-8-20-11-14(23)17(24)21-10-13-4-6-19-7-5-13/h4-7,14,20H,3,8-11H2,1-2H3,(H,21,24)
• InChIKey: ITKZCKHPMLWOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5157974
• LogD (pH = 7.4): -1.0022942
• Log P: -0.83435315
• 摩尔折射率: 94.9357 cm^3
• 极化性: 36.323486 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: -2.27
• LOG S: 0.12
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5