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

• ChemBase编号: 207404
• 分子式: C29H29NO3
• 平均质量: 439.54546
• 单一同位素质量: 439.21474379
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO3/c1-19(23-12-8-5-9-13-23)16-30-17-24-15-25-20(2)26(14-22-10-6-4-7-11-22)29(31)33-28(25)21(3)27(24)32-18-30/h4-13,15,19H,14,16-18H2,1-3H3
• InChIKey: JZRGADSHALLJLX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263314
• PubChem CID: 3633753

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0047617
• LogD (pH = 7.4): 6.65107
• Log P: 6.6705074
• 摩尔折射率: 131.6105 cm^3
• 极化性: 50.966232 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