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

• ChemBase编号: 207013
• 分子式: C33H28N2O4
• 平均质量: 516.58642
• 单一同位素质量: 516.20490739
• SMILES: c12c(c(c3c(c2)CN(c2cc4c(n(c5c4cccc5)CC)cc2)CO3)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C33H28N2O4/c1-4-35-29-8-6-5-7-25(29)27-16-23(11-14-30(27)35)34-18-22-15-28-26(21-9-12-24(37-3)13-10-21)17-31(36)39-33(28)20(2)32(22)38-19-34/h5-17H,4,18-19H2,1-3H3
• InChIKey: NUHZAQDJLOWWPR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262923
• PubChem CID: 1777775

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.883854
• LogD (pH = 7.4): 6.883854
• Log P: 6.883854
• 摩尔折射率: 162.0101 cm^3
• 极化性: 60.287308 Å^3
• 极化表面积: 52.93 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