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

• ChemBase编号: 197892
• 分子式: C23H18F3NO4
• 平均质量: 429.3885296
• 单一同位素质量: 429.11879272
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H18F3NO4/c1-12-11-30-19-10-20-18(9-17(12)19)13(2)16(22(29)31-20)6-7-21(28)27-15-5-3-4-14(8-15)23(24,25)26/h3-5,8-11H,6-7H2,1-2H3,(H,27,28)
• InChIKey: XWYDFDNQNHGRQP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253802
• PubChem CID: 1801852

理论计算性质

• Acid pKa: 13.918661
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0318956
• LogD (pH = 7.4): 5.031895
• Log P: 5.0318956
• 摩尔折射率: 109.1884 cm^3
• 极化性: 41.010303 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