4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 837629
• 分子式: C18H13Cl2N3O3
• 平均质量: 390.22012
• 单一同位素质量: 389.03339665
• SMILES: c1(c(noc1C)c1c(Cl)cccc1Cl)CN1c2c(OCC1=O)cccn2
• Canonical SMILES: Cc1onc(c1CN1C(=O)COc2c1nccc2)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H13Cl2N3O3/c1-10-11(17(22-26-10)16-12(19)4-2-5-13(16)20)8-23-15(24)9-25-14-6-3-7-21-18(14)23/h2-7H,8-9H2,1H3
• InChIKey: GXINYOPDSOWDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5249257
• LogD (pH = 7.4): 3.5252063
• Log P: 3.52521
• 摩尔折射率: 97.6757 cm^3
• 极化性: 38.212708 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.04
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3