6-ethyl-3-(9-ethyl-9H-carbazol-3-yl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 207021
• 分子式: C28H26N2O3
• 平均质量: 438.51764
• 单一同位素质量: 438.1943427
• SMILES: n1(c2c(c3c1cccc3)cc(N1Cc3c(c(c4c(c(cc(=O)o4)CC)c3)C)OC1)cc2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C28H26N2O3/c1-4-18-13-26(31)33-28-17(3)27-19(12-22(18)28)15-29(16-32-27)20-10-11-25-23(14-20)21-8-6-7-9-24(21)30(25)5-2/h6-14H,4-5,15-16H2,1-3H3
• InChIKey: VGNWBTOKCMUHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(9-ethyl-9H-carbazol-3-yl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 6-ethyl-3-(9-ethylcarbazol-3-yl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164262931
• PubChem CID: 1777798

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3522897
• LogD (pH = 7.4): 6.3522897
• Log P: 6.3522897
• 摩尔折射率: 130.8772 cm^3
• 极化性: 51.873962 Å^3
• 极化表面积: 43.7 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