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

• ChemBase编号: 197348
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO5/c1-14-16(3)30-22-12-23-20(11-19(14)22)15(2)18(25(28)31-23)9-10-24(27)26-13-17-7-5-6-8-21(17)29-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
• InChIKey: ASQXLGGZULHKFN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253258
• PubChem CID: 1750931

理论计算性质

• Acid pKa: 14.927166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9028413
• LogD (pH = 7.4): 3.9028416
• Log P: 3.9028418
• 摩尔折射率: 117.8818 cm^3
• 极化性: 46.12336 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 6
• 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