2-(2-fluoro-4,5-dimethoxyphenyl)-1-[2-(oxan-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 790103
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(c2n(ccn2)CCC2OCCCC2)c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(c(cc1OC)F)c1nccn1CCC1CCCCO1
• InChI: InChI=1S/C18H23FN2O3/c1-22-16-11-14(15(19)12-17(16)23-2)18-20-7-9-21(18)8-6-13-5-3-4-10-24-13/h7,9,11-13H,3-6,8,10H2,1-2H3
• InChIKey: STBYPLGPJLFYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4,5-dimethoxyphenyl)-1-[2-(oxan-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(2-fluoro-4,5-dimethoxyphenyl)-1-[2-(oxan-2-yl)ethyl]imidazole
• 别名: 2-(2-fluoro-4,5-dimethoxyphenyl)-1-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4659595
• LogD (pH = 7.4): 2.8447192
• Log P: 2.853699
• 摩尔折射率: 99.875 cm^3
• 极化性: 34.89517 Å^3
• 极化表面积: 45.51 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: 0
• Log P: 2.42
• LOG S: -3.71
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 6