3-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]phenyl}-N-methylpropanamide

• ChemBase编号: 702817
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: c1(n(c2c(CCC(=O)NC)cccc2)ccn1)c1c(c(ccc1OC)F)F
• Canonical SMILES: CNC(=O)CCc1ccccc1n1ccnc1c1c(OC)ccc(c1F)F
• InChI: InChI=1S/C20H19F2N3O2/c1-23-17(26)10-7-13-5-3-4-6-15(13)25-12-11-24-20(25)18-16(27-2)9-8-14(21)19(18)22/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,23,26)
• InChIKey: JCWOHJFEWRKBDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.66723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.258804
• LogD (pH = 7.4): 3.3860128
• Log P: 3.3879635
• 摩尔折射率: 118.6315 cm^3
• 极化性: 38.101643 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: 2.92
• LOG S: -4.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6