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

• ChemBase编号: 207347
• 分子式: C30H31NO3
• 平均质量: 453.57204
• 单一同位素质量: 453.23039386
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(c2c(C(C)C)cccc2C)C1
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1)C)C
• InChI: InChI=1S/C30H31NO3/c1-18(2)24-13-9-10-19(3)27(24)31-16-23-15-25-20(4)26(14-22-11-7-6-8-12-22)30(32)34-29(25)21(5)28(23)33-17-31/h6-13,15,18H,14,16-17H2,1-5H3
• InChIKey: LQJRTCHTWCUNKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263257
• PubChem CID: 1779458

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.941951
• LogD (pH = 7.4): 7.941951
• Log P: 7.941951
• 摩尔折射率: 137.5018 cm^3
• 极化性: 52.33423 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