N-[2-(4-methoxyphenyl)ethyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 212032
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1ccc(cc1)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H27NO5/c1-15-14-31-24-17(3)25-22(13-21(15)24)16(2)20(26(29)32-25)9-10-23(28)27-12-11-18-5-7-19(30-4)8-6-18/h5-8,13-14H,9-12H2,1-4H3,(H,27,28)
• InChIKey: MIVVLOJCELFARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164267942
• PubChem CID: 4839645

理论计算性质

• Acid pKa: 15.222308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5053625
• LogD (pH = 7.4): 4.505363
• Log P: 4.505363
• 摩尔折射率: 122.5283 cm^3
• 极化性: 47.970158 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 7
• 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