1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 535654
• 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)Nc3cnc(cc3)C)CNCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C)C
• InChI: InChI=1S/C18H23N5O3/c1-4-15-21-12(3)16(26-15)18(25)23-8-7-19-10-14(23)17(24)22-13-6-5-11(2)20-9-13/h5-6,9,14,19H,4,7-8,10H2,1-3H3,(H,22,24)
• InChIKey: TVFOPVQWXRCOPY-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-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0944524
• LogD (pH = 7.4): -0.5776915
• Log P: -0.4098876
• 摩尔折射率: 96.473 cm^3
• 极化性: 36.242725 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.39
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4