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

• ChemBase编号: 211814
• 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)CC(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC(c1ccccc1)C
• InChI: InChI=1S/C24H23NO4/c1-14(17-7-5-4-6-8-17)12-25-23(26)10-20-16(3)19-9-18-15(2)13-28-21(18)11-22(19)29-24(20)27/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)
• InChIKey: CBJJKBFZOVCIDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267724
• PubChem CID: 4839176

理论计算性质

• Acid pKa: 14.765777
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.070017
• LogD (pH = 7.4): 4.070017
• Log P: 4.070017
• 摩尔折射率: 110.8945 cm^3
• 极化性: 43.692905 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds