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

• ChemBase编号: 207036
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)CC
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C22H23NO5/c1-4-15-10-21(24)28-22-16(15)6-8-18-17(22)12-23(13-27-18)11-14-5-7-19(25-2)20(9-14)26-3/h5-10H,4,11-13H2,1-3H3
• InChIKey: LWDDAVBBQUZCGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262946
• PubChem CID: 1777844

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6398146
• LogD (pH = 7.4): 3.6585114
• Log P: 3.658755
• 摩尔折射率: 105.817 cm^3
• 极化性: 41.00303 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