methyl 4-[2-(2,3-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]butanoate

• ChemBase编号: 846828
• 分子式: C15H16F2N2O3
• 平均质量: 310.2959464
• 单一同位素质量: 310.11289882
• SMILES: c1(c2n(ccn2)CCCC(=O)OC)c(c(c(cc1)OC)F)F
• Canonical SMILES: COC(=O)CCCn1ccnc1c1ccc(c(c1F)F)OC
• InChI: InChI=1S/C15H16F2N2O3/c1-21-11-6-5-10(13(16)14(11)17)15-18-7-9-19(15)8-3-4-12(20)22-2/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: MSAUQGOWNPHZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(2,3-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]butanoate
• IUPAC传统名: methyl 4-[2-(2,3-difluoro-4-methoxyphenyl)imidazol-1-yl]butanoate
• 别名: methyl 4-[2-(2,3-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9972081
• LogD (pH = 7.4): 2.3717022
• Log P: 2.380506
• 摩尔折射率: 86.2152 cm^3
• 极化性: 29.333702 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.12
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 7