9-(3-chloro-4-methoxyphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 206433
• 分子式: C19H16ClNO4
• 平均质量: 357.78764
• 单一同位素质量: 357.07678568
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C19H16ClNO4/c1-11-7-18(22)25-19-13(11)4-6-16-14(19)9-21(10-24-16)12-3-5-17(23-2)15(20)8-12/h3-8H,9-10H2,1-2H3
• InChIKey: NJQJZPURSNYAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloro-4-methoxyphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(3-chloro-4-methoxyphenyl)-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164262343
• PubChem CID: 1775534

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1425495
• LogD (pH = 7.4): 4.1425495
• Log P: 4.1425495
• 摩尔折射率: 95.4435 cm^3
• 极化性: 36.325436 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 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