1-(dimethyl-1,3-oxazole-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 336627
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1oc(nc1C)C)NCc1ccco1
• InChI: InChI=1S/C17H21N3O4/c1-11-15(24-12(2)19-11)17(22)20-7-5-13(6-8-20)16(21)18-10-14-4-3-9-23-14/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,21)
• InChIKey: QLRHFKLNPAQLNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.979261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33787146
• LogD (pH = 7.4): -0.33787152
• Log P: -0.33787048
• 摩尔折射率: 86.6532 cm^3
• 极化性: 32.6059 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: -1.34
• LOG S: -1.78
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4