2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

• ChemBase编号: 630000
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(CC(=O)Nc2c(C)cccc2)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-15-6-3-4-9-19(15)24-21(26)14-25-11-10-23-22(25)18-12-16-7-5-8-17(16)13-20(18)27-2/h3-4,6,9-13H,5,7-8,14H2,1-2H3,(H,24,26)
• InChIKey: BMJGYRCORJRIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]-N-(2-methylphenyl)acetamide
• 别名: 2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.466358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9623358
• LogD (pH = 7.4): 4.368753
• Log P: 4.378943
• 摩尔折射率: 117.7586 cm^3
• 极化性: 40.811104 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: 3.82
• LOG S: -5.1
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5