N-[4-chloro-3-(trifluoromethyl)phenyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 197134
• 分子式: C24H19ClF3NO4
• 平均质量: 477.8601696
• 单一同位素质量: 477.09547043
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H19ClF3NO4/c1-11-13(3)32-20-10-21-17(9-16(11)20)12(2)15(23(31)33-21)5-7-22(30)29-14-4-6-19(25)18(8-14)24(26,27)28/h4,6,8-10H,5,7H2,1-3H3,(H,29,30)
• InChIKey: UCMQDWPVOVPRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164253044
• PubChem CID: 1750470

理论计算性质

• Acid pKa: 13.924782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.835501
• LogD (pH = 7.4): 5.835501
• Log P: 5.8355017
• 摩尔折射率: 119.1429 cm^3
• 极化性: 44.70915 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds