2-(2-chloropyridin-4-yl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 4516
• 分子式: C14H9ClN2O2
• 平均质量: 272.68646
• 单一同位素质量: 272.03525522
• SMILES: c1(C)c2c(C(=O)N(c3cc(Cl)ncc3)C2=O)ccc1
• Canonical SMILES: Clc1nccc(c1)N1C(=O)c2c(C1=O)c(C)ccc2
• InChI: InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
• InChIKey: YDJMWNHJNJVVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloropyridin-4-yl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-chloropyridin-4-yl)-4-methylisoindole-1,3-dione
• 别名: 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

登记号

• PubChem SID: 160967948; 99443331
• PubChem CID: 25134265

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6950276
• LogD (pH = 7.4): 2.6950283
• Log P: 2.6950283
• 摩尔折射率: 72.7395 cm^3
• 极化性: 26.920937 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.92
• LOG S: -2.57
• 溶解度: 7.37e-01 g/l

详细说明

DrugBank - DB06860

Drug information: experimental