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

• ChemBase编号: 591506
• 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)noc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1noc(c1)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H21N3O4/c1-14-12-18(23-28-14)21(26)24-10-2-4-16(13-24)20(25)22-17-8-6-15(7-9-17)19-5-3-11-27-19/h3,5-9,11-12,16H,2,4,10,13H2,1H3,(H,22,25)
• InChIKey: ZDZVPDBCYHHVPA-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.5919874
• LogD (pH = 7.4): 2.5919871
• Log P: 2.5919874
• 摩尔折射率: 105.1818 cm^3
• 极化性: 39.85385 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: 2.67
• LOG S: -5.53
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4