methyl 4-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate

• ChemBase编号: 213914
• 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(c(c(o1)C)C)c2)C)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H21NO6/c1-12-14(3)30-20-11-21-18(9-17(12)20)13(2)19(24(28)31-21)10-22(26)25-16-7-5-15(6-8-16)23(27)29-4/h5-9,11H,10H2,1-4H3,(H,25,26)
• InChIKey: SVHVEPHKYKGWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate
• IUPAC传统名: methyl 4-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)benzoate

登记号

• PubChem SID: 164269824
• PubChem CID: 4869137

理论计算性质

• Acid pKa: 10.936817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.912515
• LogD (pH = 7.4): 3.9123905
• Log P: 3.9125166
• 摩尔折射率: 115.7887 cm^3
• 极化性: 44.33896 Å^3
• 极化表面积: 94.84 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