1-[2-(3-fluorophenyl)ethyl]-2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazole

• ChemBase编号: 705024
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: c1(c2n(ccn2)CCc2cc(F)ccc2)c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1nccn1CCc1cccc(c1)F
• InChI: InChI=1S/C19H17FN2O3/c1-23-16-11-18-17(24-12-25-18)10-15(16)19-21-6-8-22(19)7-5-13-3-2-4-14(20)9-13/h2-4,6,8-11H,5,7,12H2,1H3
• InChIKey: CKSXKWIMJFFYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-2-(6-methoxy-2H-1,3-benzodioxol-5-yl)imidazole
• 别名: 1-[2-(3-fluorophenyl)ethyl]-2-(6-methoxy-1,3-benzodioxol-5-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2905352
• LogD (pH = 7.4): 3.713637
• Log P: 3.7246206
• 摩尔折射率: 100.8252 cm^3
• 极化性: 35.175938 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.15
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5