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

• ChemBase编号: 204982
• 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)c1cc(c(cc1)C)C
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1Cc1ccccc1)C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C28H27NO3/c1-17-10-11-23(12-18(17)2)29-15-22-14-24-19(3)25(13-21-8-6-5-7-9-21)28(30)32-27(24)20(4)26(22)31-16-29/h5-12,14H,13,15-16H2,1-4H3
• InChIKey: ZLWOHOYSRIVLQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260892
• PubChem CID: 1771536

理论计算性质

• Log P: 7.2103634
• 摩尔折射率: 128.3522 cm^3
• 极化性: 48.644722 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.2103634
• LogD (pH = 7.4): 7.2103634

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds