3-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 421162
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)NC2CN(C(=O)c3occc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CCCN(C1)C(=O)c1ccco1)C
• InChI: InChI=1S/C17H21N3O4/c1-3-13-15(11(2)24-19-13)16(21)18-12-6-4-8-20(10-12)17(22)14-7-5-9-23-14/h5,7,9,12H,3-4,6,8,10H2,1-2H3,(H,18,21)
• InChIKey: KRQKERQGKDFEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-[1-(2-furoyl)piperidin-3-yl]-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.420624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0690924
• LogD (pH = 7.4): 1.069099
• Log P: 1.0690994
• 摩尔折射率: 88.4061 cm^3
• 极化性: 32.406208 Å^3
• 极化表面积: 88.58 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.57
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4