methyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase编号: 205715
• 分子式: C28H25NO5
• 平均质量: 455.5018
• 单一同位素质量: 455.17327291
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H25NO5/c1-17-23-14-21-15-29(22-11-9-20(10-12-22)27(30)32-3)16-33-25(21)18(2)26(23)34-28(31)24(17)13-19-7-5-4-6-8-19/h4-12,14H,13,15-16H2,1-3H3
• InChIKey: VHXUCELCRFJTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC传统名: methyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

登记号

• PubChem SID: 164261625
• PubChem CID: 1774635

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.1869974
• LogD (pH = 7.4): 6.1869974
• Log P: 6.1869974
• 摩尔折射率: 130.2951 cm^3
• 极化性: 49.514984 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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