N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2,3-dihydro-1H-isoindole-2-carboxamide

• ChemBase编号: 694511
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)Nc2c(c(C(=O)NCCOC)ccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-14-17(19(24)21-10-11-26-2)8-5-9-18(14)22-20(25)23-12-15-6-3-4-7-16(15)13-23/h3-9H,10-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: QZOVEHGLOUBPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC传统名: N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-1,3-dihydroisoindole-2-carboxamide
• 别名: N-(3-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-1,3-dihydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3412251
• LogD (pH = 7.4): 2.341225
• Log P: 2.3412254
• 摩尔折射率: 102.6181 cm^3
• 极化性: 37.861053 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5