methyl 2-{9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate

• ChemBase编号: 216291
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H23NO6/c1-14-17-8-9-20-19(22(17)30-23(26)18(14)10-21(25)28-3)12-24(13-29-20)11-15-4-6-16(27-2)7-5-15/h4-9H,10-13H2,1-3H3
• InChIKey: FSBYFGXKNKSFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate
• IUPAC传统名: methyl 2-{9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate

登记号

• PubChem SID: 164272201
• PubChem CID: 4913776

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0059092
• LogD (pH = 7.4): 3.037215
• Log P: 3.0376291
• 摩尔折射率: 110.1454 cm^3
• 极化性: 42.94545 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6
• 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