N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 428194
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClN3O3/c20-15-8-4-3-7-14(15)18(25)22-10-9-21-17(24)11-16-12-5-1-2-6-13(12)19(26)23-16/h1-8,16H,9-11H2,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: RLSGLSQKWHQPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: 2-chloro-N-(2-{[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.471066
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4703678
• LogD (pH = 7.4): 1.4703677
• Log P: 1.4703679
• 摩尔折射率: 98.6297 cm^3
• 极化性: 37.20203 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.39
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6