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

• ChemBase编号: 645244
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C16H21N3O4/c1-18(10-13-5-3-7-22-13)16(21)15-8-14(23-17-15)11-19-6-2-4-12(20)9-19/h3,5,7-8,12,20H,2,4,6,9-11H2,1H3
• InChIKey: MRMATWVXLZHMTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.019633
• LogD (pH = 7.4): 0.3109596
• Log P: 0.44321415
• 摩尔折射率: 84.927 cm^3
• 极化性: 31.834848 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: -1.62
• LOG S: -1.46
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 5