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

• ChemBase编号: 197849
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H23NO6/c1-13-15(3)31-21-12-22-19(11-18(13)21)14(2)17(25(28)32-22)5-7-24(27)26-16-4-6-20-23(10-16)30-9-8-29-20/h4,6,10-12H,5,7-9H2,1-3H3,(H,26,27)
• InChIKey: MBSZFWLGPGBQEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253759
• PubChem CID: 1752039

理论计算性质

• Acid pKa: 14.2863245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8667407
• LogD (pH = 7.4): 3.8667407
• Log P: 3.8667407
• 摩尔折射率: 119.3218 cm^3
• 极化性: 46.068134 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