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

• ChemBase编号: 206450
• 分子式: C34H30N2O3
• 平均质量: 514.6136
• 单一同位素质量: 514.22564283
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1cc2c(n(c3c2cccc3)CC)cc1
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C34H30N2O3/c1-4-36-30-13-9-8-12-26(30)29-18-25(14-15-31(29)36)35-19-24-17-27-21(2)28(16-23-10-6-5-7-11-23)34(37)39-33(27)22(3)32(24)38-20-35/h5-15,17-18H,4,16,19-20H2,1-3H3
• InChIKey: WJFYWFRSVIATFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262360
• PubChem CID: 1775600

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.8816442
• LogD (pH = 7.4): 7.8816442
• Log P: 7.8816442
• 摩尔折射率: 155.3293 cm^3
• 极化性: 61.50975 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 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