methyl 2-(4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

• ChemBase编号: 493091
• 分子式: C16H17N3O6
• 平均质量: 347.32268
• 单一同位素质量: 347.11173528
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1C(=O)C(CC(=O)OC)Oc2c1cccc2
• InChI: InChI=1S/C16H17N3O6/c1-22-9-14-17-13(18-25-14)8-19-10-5-3-4-6-11(10)24-12(16(19)21)7-15(20)23-2/h3-6,12H,7-9H2,1-2H3
• InChIKey: PRBIGSCAPHRELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC传统名: methyl 2-(4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2H-1,4-benzoxazin-2-yl)acetate
• 别名: methyl (4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6345279
• LogD (pH = 7.4): 0.6345279
• Log P: 0.6345279
• 摩尔折射率: 84.8729 cm^3
• 极化性: 32.540794 Å^3
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.12
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 7