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

• ChemBase编号: 640311
• 分子式: C23H21F3N2O4
• 平均质量: 446.4190496
• 单一同位素质量: 446.14534182
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C23H21F3N2O4/c1-13-20(14(2)32-28-13)11-22(29)27-12-19-10-17-8-16(6-7-21(17)30-19)15-4-3-5-18(9-15)31-23(24,25)26/h3-9,19H,10-12H2,1-2H3,(H,27,29)
• InChIKey: ZHBJFLHKBGIXOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.545199
• LogD (pH = 7.4): 4.545246
• Log P: 4.5452466
• 摩尔折射率: 107.0062 cm^3
• 极化性: 42.4707 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.9
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6