3-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]-N-(2-methoxyphenyl)propanamide

• ChemBase编号: 628760
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(n(ccn1)CCC(=O)Nc1c(OC)cccc1)c1cc(c(cc1)O)Cl
• Canonical SMILES: COc1ccccc1NC(=O)CCn1ccnc1c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H18ClN3O3/c1-26-17-5-3-2-4-15(17)22-18(25)8-10-23-11-9-21-19(23)13-6-7-16(24)14(20)12-13/h2-7,9,11-12,24H,8,10H2,1H3,(H,22,25)
• InChIKey: MZMVCWQBMKCORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]-N-(2-methoxyphenyl)propanamide
• IUPAC传统名: 3-[2-(3-chloro-4-hydroxyphenyl)imidazol-1-yl]-N-(2-methoxyphenyl)propanamide
• 别名: 3-[2-(3-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]-N-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.679281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7762308
• LogD (pH = 7.4): 3.1559157
• Log P: 3.2283583
• 摩尔折射率: 111.3213 cm^3
• 极化性: 38.737507 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.86
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6