10-methyl-6-phenyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 205968
• 分子式: C26H20F3NO3
• 平均质量: 451.4371096
• 单一同位素质量: 451.13952817
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc(C(F)(F)F)ccc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H20F3NO3/c1-16-24-19(11-22-21(12-23(31)33-25(16)22)18-7-3-2-4-8-18)14-30(15-32-24)13-17-6-5-9-20(10-17)26(27,28)29/h2-12H,13-15H2,1H3
• InChIKey: LBSCMUSFAAVURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methyl-6-phenyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 10-methyl-6-phenyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164261878
• PubChem CID: 1806310

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0412827
• LogD (pH = 7.4): 6.0544324
• Log P: 6.0546026
• 摩尔折射率: 128.5752 cm^3
• 极化性: 44.59063 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 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