N-(2-phenylethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 223373
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCc1ccccc1
• InChI: InChI=1S/C24H23NO4/c1-14-13-28-22-16(3)23-19(11-18(14)22)15(2)20(24(27)29-23)12-21(26)25-10-9-17-7-5-4-6-8-17/h4-8,11,13H,9-10,12H2,1-3H3,(H,25,26)
• InChIKey: WYRURUQPTAVTEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279283
• PubChem CID: 4914302

理论计算性质

• Acid pKa: 14.777201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2184653
• LogD (pH = 7.4): 4.2184653
• Log P: 4.2184653
• 摩尔折射率: 111.4641 cm^3
• 极化性: 43.616653 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