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

• ChemBase编号: 207361
• 分子式: C32H27NO3
• 平均质量: 473.56168
• 单一同位素质量: 473.19909373
• SMILES: c12c(c(c3c(c2)CN(CO3)CC(c2ccccc2)c2ccccc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c1c(c2)CN(CO1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H27NO3/c1-22-31-26(17-28-27(18-30(34)36-32(22)28)23-11-5-2-6-12-23)19-33(21-35-31)20-29(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,29H,19-21H2,1H3
• InChIKey: WMIYITVRBWVXBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263271
• PubChem CID: 1779510

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.9659452
• LogD (pH = 7.4): 6.9176536
• Log P: 6.9641924
• 摩尔折射率: 151.9231 cm^3
• 极化性: 55.045143 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 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