N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 570659
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1ccc2c(c1=O)cccc2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H18N4O3/c1-24(13-18-22-23-20(28-18)16-8-3-2-4-9-16)19(26)14-25-12-11-15-7-5-6-10-17(15)21(25)27/h2-12H,13-14H2,1H3
• InChIKey: JBJGEWWLVGTAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(1-oxoisoquinolin-2-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: N-methyl-2-(1-oxoisoquinolin-2(1H)-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.24359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4701482
• LogD (pH = 7.4): 1.4701482
• Log P: 1.4701482
• 摩尔折射率: 115.9995 cm^3
• 极化性: 39.50511 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5