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

• ChemBase编号: 212611
• 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)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C25H25NO5/c1-14-16(3)30-22-12-23-20(11-19(14)22)15(2)18(25(29)31-23)9-10-24(28)26-13-21(27)17-7-5-4-6-8-17/h4-8,11-12,21,27H,9-10,13H2,1-3H3,(H,26,28)
• InChIKey: FWJNTLINNYGRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268521
• PubChem CID: 4965370

理论计算性质

• Acid pKa: 14.058085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4301777
• LogD (pH = 7.4): 3.430178
• Log P: 3.430178
• 摩尔折射率: 117.3811 cm^3
• 极化性: 46.064926 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