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

• ChemBase编号: 206989
• 分子式: C28H27NO4
• 平均质量: 441.51828
• 单一同位素质量: 441.19400835
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-18-23-14-22-16-29(15-21-11-7-8-12-25(21)31-3)17-32-26(22)19(2)27(23)33-28(30)24(18)13-20-9-5-4-6-10-20/h4-12,14H,13,15-17H2,1-3H3
• InChIKey: RJHNZEUUEYUCJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262899
• PubChem CID: 1777728

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8201656
• LogD (pH = 7.4): 5.8586884
• Log P: 5.859202
• 摩尔折射率: 128.8471 cm^3
• 极化性: 49.85252 Å^3
• 极化表面积: 48.0 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