4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-acetamido-3-(3-fluorophenyl)propanoate

• ChemBase编号: 184100
• 分子式: C23H20FNO5
• 平均质量: 409.4070032
• 单一同位素质量: 409.13255097
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)C)Cc1cc(F)ccc1)cc3)CCC2
• Canonical SMILES: CC(=O)NC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H20FNO5/c1-13(26)25-20(11-14-4-2-5-15(24)10-14)23(28)29-16-8-9-18-17-6-3-7-19(17)22(27)30-21(18)12-16/h2,4-5,8-10,12,20H,3,6-7,11H2,1H3,(H,25,26)
• InChIKey: IEKCOQPRTAJUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-acetamido-3-(3-fluorophenyl)propanoate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-acetamido-3-(3-fluorophenyl)propanoate

登记号

• PubChem SID: 164240010
• PubChem CID: 3738103

理论计算性质

• Acid pKa: 11.246552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.328917
• LogD (pH = 7.4): 3.328863
• Log P: 3.3289177
• 摩尔折射率: 106.2517 cm^3
• 极化性: 40.95607 Å^3
• 极化表面积: 81.7 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: Rare Derivatives of Natural Compounds