N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 669550
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CCN1Cc2c(C1=O)cccc2)C1CC1
• InChI: InChI=1S/C23H26N2O3/c1-2-28-21-10-6-4-8-18(21)16-25(19-11-12-19)22(26)13-14-24-15-17-7-3-5-9-20(17)23(24)27/h3-10,19H,2,11-16H2,1H3
• InChIKey: NJBMUOODRIJNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7670453
• LogD (pH = 7.4): 2.7670455
• Log P: 2.7670455
• 摩尔折射率: 108.9196 cm^3
• 极化性: 41.58813 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8