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

• ChemBase编号: 198104
• 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)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO4/c1-4-16-7-5-6-8-20(16)25-23(26)10-9-17-15(3)19-11-18-14(2)13-28-21(18)12-22(19)29-24(17)27/h5-8,11-13H,4,9-10H2,1-3H3,(H,25,26)
• InChIKey: XXGPZHMNPIUTAT-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-(2-ethylphenyl)propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-ethylphenyl)propanamide

登记号

• PubChem SID: 164254014
• PubChem CID: 1752426

理论计算性质

• Acid pKa: 14.27514
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.112037
• LogD (pH = 7.4): 5.112037
• Log P: 5.112037
• 摩尔折射率: 112.8569 cm^3
• 极化性: 43.60398 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5
• 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