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

• ChemBase编号: 205076
• 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)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C22H23NO5/c1-13-14(2)22(24)28-21-16(13)6-8-18-17(21)11-23(12-27-18)10-15-5-7-19(25-3)20(9-15)26-4/h5-9H,10-12H2,1-4H3
• InChIKey: GRSAJHSUTGBSLG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260986
• PubChem CID: 1771835

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5908613
• LogD (pH = 7.4): 3.609494
• Log P: 3.6097367
• 摩尔折射率: 105.5731 cm^3
• 极化性: 41.00291 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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