7-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 204976
• 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)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1Cc1ccccc1)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H25NO5/c1-17-22-13-20-15-29(21-8-9-24-25(14-21)32-11-10-31-24)16-33-26(20)18(2)27(22)34-28(30)23(17)12-19-6-4-3-5-7-19/h3-9,13-14H,10-12,15-16H2,1-2H3
• InChIKey: PDYROXLKJWMTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 7-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,10-dimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164260886
• PubChem CID: 1771522

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.696653
• LogD (pH = 7.4): 5.696653
• Log P: 5.696653
• 摩尔折射率: 129.2272 cm^3
• 极化性: 49.403854 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 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