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

• ChemBase编号: 195575
• 分子式: C23H17ClF3NO4
• 平均质量: 463.8335896
• 单一同位素质量: 463.07982037
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H17ClF3NO4/c1-11-10-31-19-9-20-16(8-15(11)19)12(2)14(22(30)32-20)4-6-21(29)28-18-7-13(23(25,26)27)3-5-17(18)24/h3,5,7-10H,4,6H2,1-2H3,(H,28,29)
• InChIKey: SINCSDPDHKGLDD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251485
• PubChem CID: 1798939

理论计算性质

• Acid pKa: 12.587503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.63594
• LogD (pH = 7.4): 5.635937
• Log P: 5.63594
• 摩尔折射率: 113.9932 cm^3
• 极化性: 42.960186 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