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

• ChemBase编号: 204158
• 分子式: C28H26N2O3
• 平均质量: 438.51764
• 单一同位素质量: 438.1943427
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1cc2c(n(c3c2cccc3)CC)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C28H26N2O3/c1-3-7-18-14-27(31)33-28-20(18)11-13-26-23(28)16-29(17-32-26)19-10-12-25-22(15-19)21-8-5-6-9-24(21)30(25)4-2/h5-6,8-15H,3-4,7,16-17H2,1-2H3
• InChIKey: YXPBRDXKSIDEDO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260068
• PubChem CID: 1767964

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2834373
• LogD (pH = 7.4): 6.2834373
• Log P: 6.2834373
• 摩尔折射率: 130.437 cm^3
• 极化性: 51.952248 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