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

• ChemBase编号: 601938
• 分子式: C21H17F3N2O4
• 平均质量: 418.3658896
• 单一同位素质量: 418.11404169
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4cc(OC(F)(F)F)ccc4)cc3)C2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H17F3N2O4/c1-12-19(28-11-26-12)20(27)25-10-17-9-15-7-14(5-6-18(15)29-17)13-3-2-4-16(8-13)30-21(22,23)24/h2-8,11,17H,9-10H2,1H3,(H,25,27)
• InChIKey: YMBFWQCBWYDDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.060887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8628666
• LogD (pH = 7.4): 3.8628585
• Log P: 3.8628669
• 摩尔折射率: 96.95 cm^3
• 极化性: 38.704746 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: 4.21
• LOG S: -6.36
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5