5-(hydroxymethyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide

• ChemBase编号: 626768
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H16N2O4/c1-19(17(21)16-8-7-13(11-20)22-16)10-14-9-15(18-23-14)12-5-3-2-4-6-12/h2-9,20H,10-11H2,1H3
• InChIKey: YYOQSHRAOLZKGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-methyl-N-[(3-phenylisoxazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.640747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5262312
• LogD (pH = 7.4): 1.5262313
• Log P: 1.5262315
• 摩尔折射率: 84.7104 cm^3
• 极化性: 32.704144 Å^3
• 极化表面积: 79.71 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: 0.46
• LOG S: -1.87
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 5