2-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase编号: 485845
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)N)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1n(cnc1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C21H21N3O2/c1-26-18-11-16-9-5-8-15(16)10-17(18)21-20(14-6-3-2-4-7-14)23-13-24(21)12-19(22)25/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3,(H2,22,25)
• InChIKey: ROXCXYZAEZRGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4-phenylimidazol-1-yl]acetamide
• 别名: 2-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.13531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0466418
• LogD (pH = 7.4): 3.1974068
• Log P: 3.199809
• 摩尔折射率: 100.9386 cm^3
• 极化性: 41.139168 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.04
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 5