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

• ChemBase编号: 211364
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H19NO6/c1-12-10-27-19-8-20-16(6-15(12)19)13(2)17(23(26)30-20)7-22(25)24-9-14-3-4-18-21(5-14)29-11-28-18/h3-6,8,10H,7,9,11H2,1-2H3,(H,24,25)
• InChIKey: KSQFNXDKURIKKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267274
• PubChem CID: 4838175

理论计算性质

• Acid pKa: 14.473708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0396163
• LogD (pH = 7.4): 3.0396163
• Log P: 3.0396163
• 摩尔折射率: 107.4348 cm^3
• 极化性: 42.473717 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 4
• 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