N,5-dimethyl-2-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}furan-3-carboxamide

• ChemBase编号: 532541
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C22H19N3O3/c1-15-11-19(21(27-15)16-7-4-3-5-8-16)22(26)25(2)14-18-12-20(24-28-18)17-9-6-10-23-13-17/h3-13H,14H2,1-2H3
• InChIKey: ZQDNFYIVYNRUPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.98668
• LogD (pH = 7.4): 3.0024884
• Log P: 3.0026944
• 摩尔折射率: 106.146 cm^3
• 极化性: 42.07554 Å^3
• 极化表面积: 72.37 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: 2.25
• LOG S: -3.84
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5