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

• ChemBase编号: 206659
• 分子式: C25H18F3NO4
• 平均质量: 453.4099296
• 单一同位素质量: 453.11879272
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H18F3NO4/c1-31-18-8-2-15(3-9-18)20-12-23(30)33-24-19(20)10-11-22-21(24)13-29(14-32-22)17-6-4-16(5-7-17)25(26,27)28/h2-12H,13-14H2,1H3
• InChIKey: XGHQWQVMECJPPI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262569
• PubChem CID: 1776263

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.550157
• LogD (pH = 7.4): 5.550157
• Log P: 5.550157
• 摩尔折射率: 125.8831 cm^3
• 极化性: 43.18435 Å^3
• 极化表面积: 48.0 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