9-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 205951
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)C
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)cc(c2cc3)C)ccc1OC
• InChI: InChI=1S/C22H23NO5/c1-14-10-21(24)28-22-16(14)5-7-18-17(22)12-23(13-27-18)9-8-15-4-6-19(25-2)20(11-15)26-3/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: YKVAWYLAZZITLW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261861
• PubChem CID: 1806247

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.339988
• LogD (pH = 7.4): 3.5003667
• Log P: 3.5028474
• 摩尔折射率: 105.971 cm^3
• 极化性: 40.92933 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds