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

• ChemBase编号: 204253
• 分子式: C27H25NO5
• 平均质量: 443.4911
• 单一同位素质量: 443.17327291
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc(c(cc2)OC)OC)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C27H25NO5/c1-17-26-20(12-22-21(13-25(29)33-27(17)22)19-7-5-4-6-8-19)15-28(16-32-26)14-18-9-10-23(30-2)24(11-18)31-3/h4-13H,14-16H2,1-3H3
• InChIKey: RVLDPCNHOIJISE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260163
• PubChem CID: 1768254

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8324018
• LogD (pH = 7.4): 4.861034
• Log P: 4.8614116
• 摩尔折射率: 135.5279 cm^3
• 极化性: 48.66922 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds