3,5-dimethyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 403929
• 分子式: C22H19F3N2O3
• 平均质量: 416.3930696
• 单一同位素质量: 416.13477714
• SMILES: c1(C(=O)NCC2Oc3c(c4c(C(F)(F)F)cccc4)cccc3C2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H19F3N2O3/c1-12-19(13(2)30-27-12)21(28)26-11-15-10-14-6-5-8-17(20(14)29-15)16-7-3-4-9-18(16)22(23,24)25/h3-9,15H,10-11H2,1-2H3,(H,26,28)
• InChIKey: JVDNBDRHEMDIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.011809
• LogD (pH = 7.4): 4.0118175
• Log P: 4.011818
• 摩尔折射率: 105.8582 cm^3
• 极化性: 39.711903 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.68
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4