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

• ChemBase编号: 207329
• 分子式: C18H13ClFNO3
• 平均质量: 345.7521232
• 单一同位素质量: 345.05679918
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H13ClFNO3/c1-10-6-17(22)24-18-12(10)3-5-16-13(18)8-21(9-23-16)11-2-4-15(20)14(19)7-11/h2-7H,8-9H2,1H3
• InChIKey: PHCGFHVONOJNPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263239
• PubChem CID: 1779401

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4429226
• LogD (pH = 7.4): 4.4429226
• Log P: 4.4429226
• 摩尔折射率: 89.1967 cm^3
• 极化性: 33.511944 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 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