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

• ChemBase编号: 219059
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H26N2O4/c1-4-24-7-5-6-15(24)11-23-21(25)9-18-14(3)17-8-16-13(2)12-27-19(16)10-20(17)28-22(18)26/h8,10,12,15H,4-7,9,11H2,1-3H3,(H,23,25)
• InChIKey: TXNKKGHFIPXTLT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274969
• PubChem CID: 16408983

理论计算性质

• Acid pKa: 14.7549925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6012433
• LogD (pH = 7.4): 1.0453322
• Log P: 2.5329268
• 摩尔折射率: 107.0342 cm^3
• 极化性: 42.2567 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