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

• ChemBase编号: 204875
• 分子式: C33H29NO4
• 平均质量: 503.58766
• 单一同位素质量: 503.20965841
• SMILES: c12c(c(c3c(c2)CN(CO3)CC(c2ccccc2)c2ccccc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H29NO4/c1-22-32-26(17-29-28(18-31(35)38-33(22)29)25-13-15-27(36-2)16-14-25)19-34(21-37-32)20-30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,30H,19-21H2,1-2H3
• InChIKey: QJGXHCSLECIGHZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260785
• PubChem CID: 1770656

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7994676
• LogD (pH = 7.4): 6.7589755
• Log P: 6.806521
• 摩尔折射率: 158.3863 cm^3
• 极化性: 57.53764 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 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