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

• ChemBase编号: 197568
• 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(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H23NO4/c1-13-6-5-7-17(10-13)25-23(26)9-8-18-15(3)20-11-19-14(2)16(4)28-21(19)12-22(20)29-24(18)27/h5-7,10-12H,8-9H2,1-4H3,(H,25,26)
• InChIKey: SJEVRCSSCQLWNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253478
• PubChem CID: 1751324

理论计算性质

• Acid pKa: 14.203148
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8670297
• LogD (pH = 7.4): 4.8670297
• Log P: 4.8670297
• 摩尔折射率: 113.4056 cm^3
• 极化性: 43.52494 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds