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

• ChemBase编号: 195329
• 分子式: C23H19F2NO4
• 平均质量: 411.3980664
• 单一同位素质量: 411.12821453
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H19F2NO4/c1-11-13(3)29-20-10-21-17(9-16(11)20)12(2)15(23(28)30-21)5-7-22(27)26-14-4-6-18(24)19(25)8-14/h4,6,8-10H,5,7H2,1-3H3,(H,26,27)
• InChIKey: YSKSITOYOXMCJR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251239
• PubChem CID: 1748731

理论计算性质

• Acid pKa: 13.868817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6390123
• LogD (pH = 7.4): 4.639012
• Log P: 4.6390123
• 摩尔折射率: 108.7972 cm^3
• 极化性: 41.10795 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