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

• ChemBase编号: 362525
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CN(C(=O)Cn1c(=O)c2c(cc1)cccc2)CC)C(C)C
• Canonical SMILES: CCN(C(=O)Cn1ccc2c(c1=O)cccc2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H22N4O3/c1-4-22(11-16-20-18(13(2)3)21-26-16)17(24)12-23-10-9-14-7-5-6-8-15(14)19(23)25/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: MSFMWVFAKLYBDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.212456
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.700583
• LogD (pH = 7.4): 2.700583
• Log P: 2.700583
• 摩尔折射率: 99.1628 cm^3
• 极化性: 36.540375 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: 2.18
• LOG S: -3.65
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6