N-(1,2-oxazol-3-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 392033
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(oc(C(=O)NCc2nocc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCc1ccon1)N1CCCCC1
• InChI: InChI=1S/C16H21N3O3/c1-12(19-8-3-2-4-9-19)14-5-6-15(22-14)16(20)17-11-13-7-10-21-18-13/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,17,20)
• InChIKey: IJERVQOLOCQXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.633084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0934383
• LogD (pH = 7.4): 0.6741466
• Log P: 1.4066383
• 摩尔折射率: 82.9374 cm^3
• 极化性: 31.171392 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.22
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5