N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 219063
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC1N(CCC1)CC)C)c(co3)C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C23H28N2O4/c1-5-25-8-6-7-16(25)11-24-19(26)10-17-15(4)21-18(29-23(17)27)9-13(2)20-14(3)12-28-22(20)21/h9,12,16H,5-8,10-11H2,1-4H3,(H,24,26)
• InChIKey: BKJHJRTVDZQRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274973
• PubChem CID: 16408987

理论计算性质

• Acid pKa: 14.696223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08782201
• LogD (pH = 7.4): 1.5587535
• Log P: 3.0463483
• 摩尔折射率: 112.0754 cm^3
• 极化性: 44.02341 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