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

• ChemBase编号: 415966
• 分子式: C18H13N3O3
• 平均质量: 319.31412
• 单一同位素质量: 319.09569129
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)c1c(ccc(C#N)c1)O
• Canonical SMILES: N#Cc1ccc(c(c1)n1ccnc1c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C18H13N3O3/c19-11-12-1-3-15(22)14(9-12)21-6-5-20-18(21)13-2-4-16-17(10-13)24-8-7-23-16/h1-6,9-10,22H,7-8H2
• InChIKey: NCCINKXMCKEKGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.95885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4041524
• LogD (pH = 7.4): 2.7088182
• Log P: 2.826844
• 摩尔折射率: 107.7679 cm^3
• 极化性: 34.421883 Å^3
• 极化表面积: 80.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.6
• 极化表面积: 80.3 Å^2
• 可自由旋转的化学键: 2