N-(2,2-dimethyloxan-4-yl)-N-ethyl-1,3-dioxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 691101
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N(C1CC(OCC1)(C)C)CC)c2)CCC
• Canonical SMILES: CCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C21H28N2O4/c1-5-10-23-19(25)16-8-7-14(12-17(16)20(23)26)18(24)22(6-2)15-9-11-27-21(3,4)13-15/h7-8,12,15H,5-6,9-11,13H2,1-4H3
• InChIKey: ARYNGHSMWYXIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-1,3-dioxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-1,3-dioxo-2-propylisoindole-5-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-1,3-dioxo-2-propylisoindoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1095674
• LogD (pH = 7.4): 2.1095676
• Log P: 2.1095676
• 摩尔折射率: 104.637 cm^3
• 极化性: 39.05016 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.06
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5