N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 212494
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cc3c(OCO3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21NO6/c1-12-10-28-22-14(3)23-17(7-16(12)22)13(2)18(24(27)31-23)8-21(26)25-9-15-4-5-19-20(6-15)30-11-29-19/h4-7,10H,8-9,11H2,1-3H3,(H,25,26)
• InChIKey: HWYQARHDEAAKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164268404
• PubChem CID: 4965054

理论计算性质

• Acid pKa: 14.520783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.553038
• LogD (pH = 7.4): 3.553038
• Log P: 3.553038
• 摩尔折射率: 112.476 cm^3
• 极化性: 44.23767 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