N-cyclohexyl-3-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 415049
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(c2c(c(ccc2OC)F)F)n(ccn1)CCC(=O)NC1CCCCC1
• Canonical SMILES: COc1ccc(c(c1c1nccn1CCC(=O)NC1CCCCC1)F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-26-15-8-7-14(20)18(21)17(15)19-22-10-12-24(19)11-9-16(25)23-13-5-3-2-4-6-13/h7-8,10,12-13H,2-6,9,11H2,1H3,(H,23,25)
• InChIKey: OYCKQBFSRCEOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]propanamide
• 别名: N-cyclohexyl-3-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.312059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9301324
• LogD (pH = 7.4): 3.1578531
• Log P: 3.1619546
• 摩尔折射率: 104.4242 cm^3
• 极化性: 36.35772 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6