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

• ChemBase编号: 197835
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO6/c1-13-12-30-20-11-21-18(10-17(13)20)14(2)16(24(27)31-21)4-6-23(26)25-15-3-5-19-22(9-15)29-8-7-28-19/h3,5,9-12H,4,6-8H2,1-2H3,(H,25,26)
• InChIKey: ZIAVIIJOQUDVFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253745
• PubChem CID: 1751995

理论计算性质

• Acid pKa: 14.2863245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6671796
• LogD (pH = 7.4): 3.6671793
• Log P: 3.6671796
• 摩尔折射率: 114.1721 cm^3
• 极化性: 44.30642 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