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

• ChemBase编号: 196227
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO4/c1-13-5-6-17(9-14(13)2)25-23(26)8-7-18-16(4)20-10-19-15(3)12-28-21(19)11-22(20)29-24(18)27/h5-6,9-12H,7-8H2,1-4H3,(H,25,26)
• InChIKey: YNIJWQIGLMPBFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252137
• PubChem CID: 1800366

理论计算性质

• Acid pKa: 14.5663185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1808896
• LogD (pH = 7.4): 5.1808896
• Log P: 5.1808896
• 摩尔折射率: 113.2971 cm^3
• 极化性: 43.52556 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