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

• ChemBase编号: 207695
• 分子式: C29H29NO3
• 平均质量: 439.54546
• 单一同位素质量: 439.21474379
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H29NO3/c1-3-10-23-16-27(31)33-29-20(2)28-24(15-25(23)29)17-30(19-32-28)18-26(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-16,26H,3,10,17-19H2,1-2H3
• InChIKey: RTMQDMIVTBPSHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263605
• PubChem CID: 1780613

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.70929
• LogD (pH = 7.4): 6.671612
• Log P: 6.7195253
• 摩尔折射率: 131.8544 cm^3
• 极化性: 50.964863 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 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