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

• ChemBase编号: 205057
• 分子式: C29H29NO4
• 平均质量: 455.54486
• 单一同位素质量: 455.20965841
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO4/c1-19-25-16-23-17-30(14-13-21-9-11-24(32-3)12-10-21)18-33-27(23)20(2)28(25)34-29(31)26(19)15-22-7-5-4-6-8-22/h4-12,16H,13-15,17-18H2,1-3H3
• InChIKey: YADXIDHSQFPEAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260967
• PubChem CID: 1771780

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7825313
• LogD (pH = 7.4): 6.140707
• Log P: 6.1478634
• 摩尔折射率: 133.6021 cm^3
• 极化性: 51.620583 Å^3
• 极化表面积: 48.0 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