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

• ChemBase编号: 196524
• 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)NCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C25H25NO4/c1-14-5-7-18(8-6-14)13-26-24(27)10-9-19-16(3)21-11-20-15(2)17(4)29-22(20)12-23(21)30-25(19)28/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
• InChIKey: QPLDQQXEQYNQDG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252434
• PubChem CID: 1801080

理论计算性质

• Acid pKa: 15.1129265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.573934
• LogD (pH = 7.4): 4.5739346
• Log P: 4.5739346
• 摩尔折射率: 116.4598 cm^3
• 极化性: 45.377357 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