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

• ChemBase编号: 195477
• 分子式: C22H18FNO4
• 平均质量: 379.3810232
• 单一同位素质量: 379.12198628
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H18FNO4/c1-12-11-27-19-10-20-16(9-15(12)19)13(2)14(22(26)28-20)7-8-21(25)24-18-6-4-3-5-17(18)23/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)
• InChIKey: WGJRLHFGQWIIHP-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-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-fluorophenyl)propanamide

登记号

• PubChem SID: 164251387
• PubChem CID: 1749042

理论计算性质

• Acid pKa: 11.96531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2967486
• LogD (pH = 7.4): 4.2967377
• Log P: 4.296749
• 摩尔折射率: 103.4311 cm^3
• 极化性: 39.651855 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