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

• ChemBase编号: 632097
• 分子式: C23H21F3N2O3
• 平均质量: 430.4196496
• 单一同位素质量: 430.1504272
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H21F3N2O3/c1-13-19(14(2)31-28-13)11-21(29)27-12-16-10-15-6-5-8-18(22(15)30-16)17-7-3-4-9-20(17)23(24,25)26/h3-9,16H,10-12H2,1-2H3,(H,27,29)
• InChIKey: SDUQZRPYNIGYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.991936
• LogD (pH = 7.4): 3.9919827
• Log P: 3.9919834
• 摩尔折射率: 109.9096 cm^3
• 极化性: 41.735672 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.88
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5