3-(2,2-diphenylethyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 207465
• 分子式: C28H27NO3
• 平均质量: 425.51888
• 单一同位素质量: 425.19909373
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-18-19(2)28(30)32-27-20(3)26-23(14-24(18)27)15-29(17-31-26)16-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-14,25H,15-17H2,1-3H3
• InChIKey: LPTYLJSDTZCXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-diphenylethyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(2,2-diphenylethyl)-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164263375
• PubChem CID: 1779827

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2170205
• LogD (pH = 7.4): 6.178178
• Log P: 6.225939
• 摩尔折射率: 127.0095 cm^3
• 极化性: 49.11929 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