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

• ChemBase编号: 197237
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO4/c1-13-6-7-18(10-14(13)2)26-24(27)9-8-19-16(4)21-11-20-15(3)17(5)29-22(20)12-23(21)30-25(19)28/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
• InChIKey: ZRFRSLJTBIOQDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253147
• PubChem CID: 1750690

理论计算性质

• Acid pKa: 14.5663185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.380451
• LogD (pH = 7.4): 5.380451
• Log P: 5.380451
• 摩尔折射率: 118.4468 cm^3
• 极化性: 45.289883 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds