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

• ChemBase编号: 843171
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1nc(oc1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H17N3O4/c1-12-15(21-19(26-12)13-5-7-14(24-2)8-6-13)10-22-17(23)11-25-16-4-3-9-20-18(16)22/h3-9H,10-11H2,1-2H3
• InChIKey: RHKFZVCUYUQYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8096814
• LogD (pH = 7.4): 1.8099583
• Log P: 1.8099618
• 摩尔折射率: 103.6119 cm^3
• 极化性: 36.248848 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.64
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4