N-ethyl-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(pyridin-4-ylmethyl)pentanamide

• ChemBase编号: 833679
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CCCCN1Cc2c(C1=O)cccc2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-2-23(15-17-10-12-22-13-11-17)20(25)9-5-6-14-24-16-18-7-3-4-8-19(18)21(24)26/h3-4,7-8,10-13H,2,5-6,9,14-16H2,1H3
• InChIKey: ZXRQLHNEOPCHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(pyridin-4-ylmethyl)pentanamide
• IUPAC传统名: N-ethyl-5-(1-oxo-3H-isoindol-2-yl)-N-(pyridin-4-ylmethyl)pentanamide
• 别名: N-ethyl-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(pyridin-4-ylmethyl)pentanamide

理论计算性质

JChem

• Acid pKa: 15.298712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8651055
• LogD (pH = 7.4): 1.97309
• Log P: 1.9747096
• 摩尔折射率: 102.4443 cm^3
• 极化性: 38.899746 Å^3
• 极化表面积: 53.51 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: 1.28
• LOG S: -1.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8