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

• ChemBase编号: 214584
• 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(c(c(o1)C)C)c2)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H19NO6/c1-11-13(3)29-19-9-20-16(7-15(11)19)12(2)17(23(26)30-20)8-22(25)24-14-4-5-18-21(6-14)28-10-27-18/h4-7,9H,8,10H2,1-3H3,(H,24,25)
• InChIKey: HHYPMLFJEOQWAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270494
• PubChem CID: 4967879

理论计算性质

• Acid pKa: 10.942943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5322716
• LogD (pH = 7.4): 3.5321488
• Log P: 3.532273
• 摩尔折射率: 109.5303 cm^3
• 极化性: 42.387924 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 3
• 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