2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 837004
• 分子式: C19H14F3N3O3
• 平均质量: 389.3279696
• 单一同位素质量: 389.09872598
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)CC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)Cn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H14F3N3O3/c20-12-2-3-13(18(22)17(12)21)24-16(26)10-25-6-5-23-19(25)11-1-4-14-15(9-11)28-8-7-27-14/h1-6,9H,7-8,10H2,(H,24,26)
• InChIKey: ZSYHUWCXUNUOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
• 别名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.343154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3907678
• LogD (pH = 7.4): 2.937736
• Log P: 2.9567456
• 摩尔折射率: 104.9796 cm^3
• 极化性: 35.360218 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.83
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4