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

• ChemBase编号: 207167
• 分子式: C33H28N2O3
• 平均质量: 500.58702
• 单一同位素质量: 500.20999277
• SMILES: c12c3CN(c4cc5c(n(c6c5cccc6)CC)cc4)COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C33H28N2O3/c1-3-35-29-12-8-7-11-25(29)27-18-23(13-15-30(27)35)34-19-28-31(37-20-34)16-14-24-21(2)26(33(36)38-32(24)28)17-22-9-5-4-6-10-22/h4-16,18H,3,17,19-20H2,1-2H3
• InChIKey: ZCPUSFZYMXGKHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263077
• PubChem CID: 1778253

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.3682227
• LogD (pH = 7.4): 7.3682227
• Log P: 7.3682227
• 摩尔折射率: 150.2881 cm^3
• 极化性: 59.74163 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