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

• ChemBase编号: 198249
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C1(N2[C@H](C(=O)NCCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C19H24N2O6/c1-4-5-10-20-17(23)12-7-9-14(22)21(12)18-11-6-8-13(25-2)16(26-3)15(11)19(24)27-18/h6,8,12,18H,4-5,7,9-10H2,1-3H3,(H,20,23)/t12-,18?/m0/s1
• InChIKey: AWFPRDHIOHCLKU-RSXQAXDFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254159
• PubChem CID: 16399136

理论计算性质

• Acid pKa: 14.574362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4415995
• LogD (pH = 7.4): 1.4415995
• Log P: 1.4415995
• 摩尔折射率: 95.9099 cm^3
• 极化性: 37.408245 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7
• 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