2-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 860617
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-14-21-18(22-27-14)12-15-6-9-23(10-7-15)19(25)13-24-11-8-16-4-2-3-5-17(16)20(24)26/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3
• InChIKey: GPQVPYBMMQKFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)isoquinolin-1-one
• 别名: 2-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.294333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8904976
• LogD (pH = 7.4): 1.8904979
• Log P: 1.8904979
• 摩尔折射率: 102.0852 cm^3
• 极化性: 37.581867 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 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: -3.21
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4