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

• ChemBase编号: 837840
• 分子式: C16H16N4O6
• 平均质量: 360.32144
• 单一同位素质量: 360.10698425
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(no1)C(=O)NC
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C16H16N4O6/c1-17-15(22)14-18-12(26-19-14)8-20-9-5-3-4-6-10(9)25-11(16(20)23)7-13(21)24-2/h3-6,11H,7-8H2,1-2H3,(H,17,22)
• InChIKey: WOQNPGHXHJUAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.634964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06374244
• LogD (pH = 7.4): 0.06374015
• Log P: 0.063742466
• 摩尔折射率: 87.4311 cm^3
• 极化性: 32.91911 Å^3
• 极化表面积: 123.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.37
• 极化表面积: 123.86 Å^2
• 可自由旋转的化学键: 6