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

• ChemBase编号: 207717
• 分子式: C28H27NO3
• 平均质量: 425.51888
• 单一同位素质量: 425.19909373
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-18-9-11-22(12-10-18)15-29-16-23-14-24-19(2)25(13-21-7-5-4-6-8-21)28(30)32-27(24)20(3)26(23)31-17-29/h4-12,14H,13,15-17H2,1-3H3
• InChIKey: HGJHYTKJOCPUGX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263627
• PubChem CID: 1780686

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.4280705
• LogD (pH = 7.4): 6.5288463
• Log P: 6.530295
• 摩尔折射率: 127.4251 cm^3
• 极化性: 49.118465 Å^3
• 极化表面积: 38.77 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