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

• ChemBase编号: 207383
• 分子式: C28H27NO5
• 平均质量: 457.51768
• 单一同位素质量: 457.18892297
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2cc(c(cc2)OC)OC)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: COc1cc(CCN2COc3c(C2)cc2c(c3C)oc(=O)cc2c2ccccc2)ccc1OC
• InChI: InChI=1S/C28H27NO5/c1-18-27-21(14-23-22(15-26(30)34-28(18)23)20-7-5-4-6-8-20)16-29(17-33-27)12-11-19-9-10-24(31-2)25(13-19)32-3/h4-10,13-15H,11-12,16-17H2,1-3H3
• InChIKey: QEKNOLKLVINMPK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263293
• PubChem CID: 1779575

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9170628
• LogD (pH = 7.4): 5.146207
• Log P: 5.150073
• 摩尔折射率: 140.2829 cm^3
• 极化性: 50.43675 Å^3
• 极化表面积: 57.23 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