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

• ChemBase编号: 819328
• 分子式: C22H19F3N2O4
• 平均质量: 432.3924696
• 单一同位素质量: 432.12969176
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4cc(OC(F)(F)F)ccc4)cc3)C2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C22H19F3N2O4/c1-12-20(13(2)31-27-12)21(28)26-11-18-10-16-8-15(6-7-19(16)29-18)14-4-3-5-17(9-14)30-22(23,24)25/h3-9,18H,10-11H2,1-2H3,(H,26,28)
• InChIKey: QNDUMUDXVPCUSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.30837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5650716
• LogD (pH = 7.4): 4.5650806
• Log P: 4.565081
• 摩尔折射率: 102.9548 cm^3
• 极化性: 40.451847 Å^3

Provided by Chembridge

• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -7.26