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

• ChemBase编号: 527432
• 分子式: C21H17F3N2O4
• 平均质量: 418.3658896
• 单一同位素质量: 418.11404169
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H17F3N2O4/c1-12-7-18(26-30-12)20(27)25-11-17-10-15-8-14(5-6-19(15)28-17)13-3-2-4-16(9-13)29-21(22,23)24/h2-9,17H,10-11H2,1H3,(H,25,27)
• InChIKey: BCAIOSSXRLAWBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.400795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8195615
• LogD (pH = 7.4): 4.8195577
• Log P: 4.8195615
• 摩尔折射率: 97.9913 cm^3
• 极化性: 38.708084 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.89
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5