5-(2-chlorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 729987
• 分子式: C21H16ClN3O3
• 平均质量: 393.82304
• 单一同位素质量: 393.08801907
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C21H16ClN3O3/c1-25(13-15-12-18(24-28-15)14-8-10-23-11-9-14)21(26)20-7-6-19(27-20)16-4-2-3-5-17(16)22/h2-12H,13H2,1H3
• InChIKey: CUDGEFWFMPARSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-methyl-N-{[3-(4-pyridinyl)-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): 3.3223853
• LogD (pH = 7.4): 3.3271182
• Log P: 3.327179
• 摩尔折射率: 105.6786 cm^3
• 极化性: 42.17292 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: 2.65
• LOG S: -4.33
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5