N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 219008
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H28N2O4/c1-5-25-8-6-7-16(25)12-24-22(26)10-19-14(3)18-9-17-13(2)15(4)28-20(17)11-21(18)29-23(19)27/h9,11,16H,5-8,10,12H2,1-4H3,(H,24,26)
• InChIKey: PLLNIPSBWGCCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274918
• PubChem CID: 16408936

理论计算性质

• Acid pKa: 14.737517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.401682
• LogD (pH = 7.4): 1.2448936
• Log P: 2.7324882
• 摩尔折射率: 112.1839 cm^3
• 极化性: 44.020164 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 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