N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 214113
• 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)Nc1cc3c(OCCO3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H21NO6/c1-12-11-30-22-14(3)23-17(9-16(12)22)13(2)18(24(27)31-23)10-21(26)25-15-4-5-19-20(8-15)29-7-6-28-19/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,25,26)
• InChIKey: JXSKEDMSZOACDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164270023
• PubChem CID: 4869474

理论计算性质

• Acid pKa: 10.942119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7360306
• LogD (pH = 7.4): 3.7359076
• Log P: 3.7360322
• 摩尔折射率: 114.6123 cm^3
• 极化性: 44.231575 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