5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 770605
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H23N3O4/c1-12-3-4-14(23-12)10-19(2)17(22)16-9-15(24-18-16)11-20-7-5-13(21)6-8-20/h3-4,9,13,21H,5-8,10-11H2,1-2H3
• InChIKey: UTXQAMZFDRYINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1981499
• LogD (pH = 7.4): 0.07344252
• Log P: 0.18537253
• 摩尔折射率: 90.2975 cm^3
• 极化性: 33.591675 Å^3
• 极化表面积: 82.95 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: 6
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.57
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 5