3-[4-(benzyloxy)phenyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 206051
• 分子式: C27H25NO4
• 平均质量: 427.4917
• 单一同位素质量: 427.17835829
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-3-20-14-25(29)32-27-18(2)26-21(13-24(20)27)15-28(17-31-26)22-9-11-23(12-10-22)30-16-19-7-5-4-6-8-19/h4-14H,3,15-17H2,1-2H3
• InChIKey: RZRDEGOXKBGWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)phenyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-[4-(benzyloxy)phenyl]-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164261961
• PubChem CID: 1806592

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.220968
• LogD (pH = 7.4): 6.220968
• Log P: 6.220968
• 摩尔折射率: 124.8935 cm^3
• 极化性: 47.61437 Å^3
• 极化表面积: 48.0 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