3-(5-chloro-2,4-dimethoxyphenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 205438
• 分子式: C26H22ClNO5
• 平均质量: 463.90958
• 单一同位素质量: 463.11865049
• SMILES: c12c(c(c3c(c2)CN(c2cc(c(cc2OC)OC)Cl)CO3)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1)Cl
• InChI: InChI=1S/C26H22ClNO5/c1-15-25-17(9-19-18(10-24(29)33-26(15)19)16-7-5-4-6-8-16)13-28(14-32-25)21-11-20(27)22(30-2)12-23(21)31-3/h4-12H,13-14H2,1-3H3
• InChIKey: GTRKJHBGRIKIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2,4-dimethoxyphenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(5-chloro-2,4-dimethoxyphenyl)-10-methyl-6-phenyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164261348
• PubChem CID: 1773301

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6321034
• LogD (pH = 7.4): 5.6321034
• Log P: 5.6321034
• 摩尔折射率: 136.2186 cm^3
• 极化性: 48.334488 Å^3
• 极化表面积: 57.23 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