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

• ChemBase编号: 851379
• 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)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H16N2O4/c1-19(17(20)15-8-9-16(21-2)22-15)11-13-10-14(18-23-13)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: PZAPANCZWIGULW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3051996
• LogD (pH = 7.4): 2.3051999
• Log P: 2.3051999
• 摩尔折射率: 83.7335 cm^3
• 极化性: 32.768463 Å^3
• 极化表面积: 68.71 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: 0
• Log P: 2.36
• LOG S: -3.49
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5