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

• ChemBase编号: 469476
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4occc4)cc3)CCC2)ncoc1C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ncoc1C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H21N3O4/c1-14-19(22-13-28-14)21(26)24-10-2-4-16(12-24)20(25)23-17-8-6-15(7-9-17)18-5-3-11-27-18/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,23,25)
• InChIKey: JWPDDHNGIKRQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.626045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1693332
• LogD (pH = 7.4): 2.169333
• Log P: 2.1693332
• 摩尔折射率: 104.4492 cm^3
• 极化性: 39.85088 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: 1.57
• LOG S: -3.31
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4