9-[2-(3-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 205035
• 分子式: C26H22FNO4
• 平均质量: 431.4555832
• 单一同位素质量: 431.15328641
• SMILES: c12c3c(OCN(C3)CCc3cc(F)ccc3)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)CCc1cccc(c1)F
• InChI: InChI=1S/C26H22FNO4/c1-30-20-7-5-18(6-8-20)22-14-25(29)32-26-21(22)9-10-24-23(26)15-28(16-31-24)12-11-17-3-2-4-19(27)13-17/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: MGWWDOAOZFURCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-[2-(3-fluorophenyl)ethyl]-4-(4-methoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164260945
• PubChem CID: 1771705

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.813434
• LogD (pH = 7.4): 4.9352283
• Log P: 4.9370246
• 摩尔折射率: 128.9949 cm^3
• 极化性: 45.803978 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 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