N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 517316
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(C(=O)NC2CCN(Cc3occc3)CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C15H19N3O3/c1-11-9-14(21-17-11)15(19)16-12-4-6-18(7-5-12)10-13-3-2-8-20-13/h2-3,8-9,12H,4-7,10H2,1H3,(H,16,19)
• InChIKey: DHYYBUCJRMOMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.604027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0233252
• LogD (pH = 7.4): -0.287668
• Log P: 0.27500474
• 摩尔折射率: 78.3987 cm^3
• 极化性: 29.268972 Å^3
• 极化表面积: 71.51 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: -0.31
• LOG S: -2.36
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 4