N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1H-isoindole-2-carboxamide

• ChemBase编号: 818444
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)Nc2ccc(N3C(=O)CCC3C)cc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C20H21N3O2/c1-14-6-11-19(24)23(14)18-9-7-17(8-10-18)21-20(25)22-12-15-4-2-3-5-16(15)13-22/h2-5,7-10,14H,6,11-13H2,1H3,(H,21,25)
• InChIKey: ZAVSKPOGPNWWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC传统名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
• 别名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5458176
• LogD (pH = 7.4): 2.5458174
• Log P: 2.5458176
• 摩尔折射率: 97.8513 cm^3
• 极化性: 36.714504 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2