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

• ChemBase编号: 204586
• 分子式: C28H27NO3
• 平均质量: 425.51888
• 单一同位素质量: 425.19909373
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-3-20-15-26(30)32-28-19(2)27-23(14-24(20)28)16-29(18-31-27)17-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,25H,3,16-18H2,1-2H3
• InChIKey: ZZAPLDURMRDTEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260496
• PubChem CID: 1769107

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.264577
• LogD (pH = 7.4): 6.2270265
• Log P: 6.2749567
• 摩尔折射率: 127.2534 cm^3
• 极化性: 49.119415 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 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