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

• ChemBase编号: 610436
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2c(c3occc3)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1noc(n1)C)Nc1ccccc1c1ccco1
• InChI: InChI=1S/C19H20N4O3/c1-13-20-18(22-26-13)14-6-4-10-23(12-14)19(24)21-16-8-3-2-7-15(16)17-9-5-11-25-17/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,21,24)
• InChIKey: YWCXSYBCKTWRFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1209695
• LogD (pH = 7.4): 3.1209645
• Log P: 3.1209695
• 摩尔折射率: 98.2416 cm^3
• 极化性: 37.269238 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.54
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3