(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-hexyl-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 198712
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: C1(N2[C@H](C(=O)NCCCCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C21H28N2O6/c1-4-5-6-7-12-22-19(25)14-9-11-16(24)23(14)20-13-8-10-15(27-2)18(28-3)17(13)21(26)29-20/h8,10,14,20H,4-7,9,11-12H2,1-3H3,(H,22,25)/t14-,20?/m0/s1
• InChIKey: HMAJXBKQWVHFHD-PVCZSOGJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-hexyl-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-hexyl-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164254622
• PubChem CID: 16399234

理论计算性质

• Acid pKa: 14.6817465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3307369
• LogD (pH = 7.4): 2.3307369
• Log P: 2.3307369
• 摩尔折射率: 105.1119 cm^3
• 极化性: 41.06817 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds