N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

• ChemBase编号: 6110
• 分子式: C21H18FN3O6
• 平均质量: 427.3825232
• 单一同位素质量: 427.11796353
• SMILES: FCCOc1cccc(c1)NC(=O)CCC(=O)Nc1ccc2c(C(=O)C(=O)NC2=O)c1
• Canonical SMILES: FCCOc1cccc(c1)NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
• InChI: InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
• InChIKey: DQXBKUVWJSZHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
• IUPAC传统名: N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-2H-isoquinolin-6-yl)butanediamide
• 别名: N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

登记号

• PubChem SID: 99444970; 160969535
• PubChem CID: 24883488

理论计算性质

JChem

• Acid pKa: 5.640888
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.86056703
• LogD (pH = 7.4): -0.4545657
• Log P: 1.0932753
• 摩尔折射率: 109.3533 cm^3
• 极化性: 39.836643 Å^3
• 极化表面积: 130.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.83
• LOG S: -4.33
• 溶解度: 1.99e-02 g/l

详细说明

DrugBank - DB08499

Drug information: experimental