N-(1-phenylethyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 213804
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NC(c1ccccc1)C)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NC(c1ccccc1)C
• InChI: InChI=1S/C24H23NO4/c1-13-10-19-22(23-21(13)14(2)12-28-23)15(3)18(24(27)29-19)11-20(26)25-16(4)17-8-6-5-7-9-17/h5-10,12,16H,11H2,1-4H3,(H,25,26)
• InChIKey: RSICRQUHSZVYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(1-phenylethyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164269714
• PubChem CID: 4868952

理论计算性质

• Acid pKa: 14.581288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3463793
• LogD (pH = 7.4): 4.3463793
• Log P: 4.3463793
• 摩尔折射率: 111.1279 cm^3
• 极化性: 43.61474 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 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