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

• ChemBase编号: 214128
• 分子式: C24H22FNO4
• 平均质量: 407.4341832
• 单一同位素质量: 407.15328641
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCc1cc(F)ccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C24H22FNO4/c1-13-9-19-22(23-21(13)14(2)12-29-23)15(3)18(24(28)30-19)11-20(27)26-8-7-16-5-4-6-17(25)10-16/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,26,27)
• InChIKey: DHQHIJBKOYUDNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270038
• PubChem CID: 4869508

理论计算性质

• Acid pKa: 14.462345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3611674
• LogD (pH = 7.4): 4.3611674
• Log P: 4.3611674
• 摩尔折射率: 111.6805 cm^3
• 极化性: 43.265182 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