N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide

• ChemBase编号: 775375
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)Cn1ccc2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H20N4O2/c1-3-21-11-9-19-16(21)12-20(2)17(23)13-22-10-8-14-6-4-5-7-15(14)18(22)24/h4-11H,3,12-13H2,1-2H3
• InChIKey: USFNDVYAHOZPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-(1-oxoisoquinolin-2-yl)acetamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-oxoisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.25209
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39153355
• LogD (pH = 7.4): 0.90928555
• Log P: 0.9259522
• 摩尔折射率: 92.5724 cm^3
• 极化性: 34.533867 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.41
• LOG S: -2.77
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5