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

• ChemBase编号: 219667
• 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)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C25H25NO5/c1-14-16(3)30-22-13-23-21(12-20(14)22)15(2)19(25(29)31-23)8-9-24(28)26-11-10-17-4-6-18(27)7-5-17/h4-7,12-13,27H,8-11H2,1-3H3,(H,26,28)
• InChIKey: ZZRRRBMEIBMHHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275577
• PubChem CID: 16409558

理论计算性质

• Acid pKa: 9.504586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0455656
• LogD (pH = 7.4): 4.0422287
• Log P: 4.045609
• 摩尔折射率: 118.1545 cm^3
• 极化性: 46.053123 Å^3
• 极化表面积: 88.77 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