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

• ChemBase编号: 213890
• 分子式: C23H20FNO4
• 平均质量: 393.4076032
• 单一同位素质量: 393.13763635
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCc1ccc(F)cc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H20FNO4/c1-12-8-18-21(22-20(12)13(2)11-28-22)14(3)17(23(27)29-18)9-19(26)25-10-15-4-6-16(24)7-5-15/h4-8,11H,9-10H2,1-3H3,(H,25,26)
• InChIKey: IMZVSFLDYAGOTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269800
• PubChem CID: 4869091

理论计算性质

• Acid pKa: 14.3073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0725064
• LogD (pH = 7.4): 4.0725064
• Log P: 4.0725064
• 摩尔折射率: 106.9255 cm^3
• 极化性: 41.424065 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