2-{[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]methyl}-5-ethylpyridine

• ChemBase编号: 338986
• 分子式: C18H17F2N3O
• 平均质量: 329.3438864
• 单一同位素质量: 329.13396862
• SMILES: c1(c2c(c(ccc2OC)F)F)n(ccn1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)Cn1ccnc1c1c(OC)ccc(c1F)F
• InChI: InChI=1S/C18H17F2N3O/c1-3-12-4-5-13(22-10-12)11-23-9-8-21-18(23)16-15(24-2)7-6-14(19)17(16)20/h4-10H,3,11H2,1-2H3
• InChIKey: XDNBGWNJNJTZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]methyl}-5-ethylpyridine
• IUPAC传统名: 2-{[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]methyl}-5-ethylpyridine
• 别名: 2-{[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]methyl}-5-ethylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3659375
• LogD (pH = 7.4): 3.7700353
• Log P: 3.7772174
• 摩尔折射率: 97.4828 cm^3
• 极化性: 33.329693 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.37
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5