N-(2,4-difluorophenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214258
• 分子式: C23H21F2NO4
• 平均质量: 413.4139464
• 单一同位素质量: 413.1438646
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccc(cc1F)F
• InChI: InChI=1S/C23H21F2NO4/c1-12-15-8-13-6-7-23(2,3)30-19(13)11-20(15)29-22(28)16(12)10-21(27)26-18-5-4-14(24)9-17(18)25/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,26,27)
• InChIKey: CEENFXJWKVCVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(2,4-difluorophenyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164270168
• PubChem CID: 4869731

理论计算性质

• Acid pKa: 10.870182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.346273
• LogD (pH = 7.4): 4.3461285
• Log P: 4.346275
• 摩尔折射率: 108.595 cm^3
• 极化性: 40.488403 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 3
• 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