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

• ChemBase编号: 643908
• 分子式: C22H21F3N4O2
• 平均质量: 430.4229496
• 单一同位素质量: 430.16166059
• SMILES: n1(nc(nc1C)C)CC(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: O=C(Cn1nc(nc1C)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O2/c1-13-27-14(2)29(28-13)12-20(30)26-11-16-10-15-6-5-8-18(21(15)31-16)17-7-3-4-9-19(17)22(23,24)25/h3-9,16H,10-12H2,1-2H3,(H,26,30)
• InChIKey: WUOUHKJLCKCFCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5867283
• LogD (pH = 7.4): 3.5875218
• Log P: 3.5875323
• 摩尔折射率: 120.646 cm^3
• 极化性: 41.683365 Å^3
• 极化表面积: 69.04 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: 4.46
• LOG S: -6.67
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5