N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methoxyhexanamide

• ChemBase编号: 605110
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCCCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCCCCC(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-25-10-6-2-3-9-19(23)21-17-13-20(24)22(14-17)18-11-15-7-4-5-8-16(15)12-18/h4-5,7-8,17-18H,2-3,6,9-14H2,1H3,(H,21,23)
• InChIKey: GBMGXQYCLOTDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methoxyhexanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methoxyhexanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methoxyhexanamide

理论计算性质

JChem

• Acid pKa: 15.700386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.790515
• LogD (pH = 7.4): 1.7905151
• Log P: 1.7905151
• 摩尔折射率: 96.9206 cm^3
• 极化性: 37.75997 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8