2-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 584446
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Cn2c(=O)c3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-14(2)19-22-20(28-23-19)16-7-5-10-24(12-16)18(26)13-25-11-9-15-6-3-4-8-17(15)21(25)27/h3-4,6,8-9,11,14,16H,5,7,10,12-13H2,1-2H3
• InChIKey: RLBMZDLRVVVCAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.28715
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0305605
• LogD (pH = 7.4): 3.0305605
• Log P: 3.0305605
• 摩尔折射率: 106.5575 cm^3
• 极化性: 39.491585 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: 2.22
• LOG S: -3.87
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4