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

• ChemBase编号: 211597
• 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)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO6/c1-13-11-28-20-9-21-18(8-17(13)20)14(2)16(24(27)31-21)4-6-23(26)25-10-15-3-5-19-22(7-15)30-12-29-19/h3,5,7-9,11H,4,6,10,12H2,1-2H3,(H,25,26)
• InChIKey: DFXXEJLQZQPFAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267507
• PubChem CID: 4838683

理论计算性质

• Acid pKa: 14.690061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4841847
• LogD (pH = 7.4): 3.484185
• Log P: 3.4841852
• 摩尔折射率: 112.0358 cm^3
• 极化性: 44.312485 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 5
• 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