N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 587648
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-13(2)18-20-16(21-26-18)9-10-22(3)17(24)12-23-11-8-14-6-4-5-7-15(14)19(23)25/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: MVNTVHKEATYXHH-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-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(1-oxoisoquinolin-2-yl)acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(1-oxoisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.323729
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5415792
• LogD (pH = 7.4): 2.5415792
• Log P: 2.5415792
• 摩尔折射率: 99.1136 cm^3
• 极化性: 36.541603 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6