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

• ChemBase编号: 416194
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1ccc2c(c1=O)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H24N4O3/c1-4-23(12-17-21-18(27-22-17)11-14(2)3)19(25)13-24-10-9-15-7-5-6-8-16(15)20(24)26/h5-10,14H,4,11-13H2,1-3H3
• InChIKey: QPJANFDTBQZADK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.217468
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8920915
• LogD (pH = 7.4): 2.8920915
• Log P: 2.8920915
• 摩尔折射率: 103.7379 cm^3
• 极化性: 38.3759 Å^3
• 极化表面积: 79.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.21
• 极化表面积: 81.23 Å^2