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

• ChemBase编号: 198136
• 分子式: C22H30N2O7
• 平均质量: 434.4828
• 单一同位素质量: 434.20530131
• SMILES: C1(N2[C@H](C(=O)NCCCOCCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCOCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H30N2O7/c1-4-5-12-30-13-6-11-23-20(26)15-8-10-17(25)24(15)21-14-7-9-16(28-2)19(29-3)18(14)22(27)31-21/h7,9,15,21H,4-6,8,10-13H2,1-3H3,(H,23,26)/t15-,21?/m0/s1
• InChIKey: IFHSVZMHIXSYIM-ZDGMYTEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254046
• PubChem CID: 16399107

理论计算性质

• Acid pKa: 14.680782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4545838
• LogD (pH = 7.4): 1.4545838
• Log P: 1.4545838
• 摩尔折射率: 111.8188 cm^3
• 极化性: 43.629635 Å^3
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds