3-{2-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}-N,N-dimethylpropanamide

• ChemBase编号: 565783
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)Cl)c1c(CCC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)CCc1ccccc1n1ccnc1c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H20ClN3O2/c1-23(2)19(26)10-8-14-5-3-4-6-17(14)24-12-11-22-20(24)15-7-9-18(25)16(21)13-15/h3-7,9,11-13,25H,8,10H2,1-2H3
• InChIKey: FLGAJZHPEATQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{2-[2-(3-chloro-4-hydroxyphenyl)imidazol-1-yl]phenyl}-N,N-dimethylpropanamide
• 别名: 3-{2-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 7.6249204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3359187
• LogD (pH = 7.4): 3.552628
• Log P: 3.647569
• 摩尔折射率: 123.4179 cm^3
• 极化性: 40.579296 Å^3
• 极化表面积: 58.36 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: 4.07
• LOG S: -4.79
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5