methyl 2-{[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}acetate

• ChemBase编号: 339104
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(onc1Cc1ccccc1)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C14H17N3O3/c1-17(10-14(18)19-2)9-13-15-12(16-20-13)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
• InChIKey: KMQXNOLNQBJZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}acetate
• IUPAC传统名: methyl 2-{[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}acetate
• 别名: methyl N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7978692
• LogD (pH = 7.4): 1.8198957
• Log P: 1.8201839
• 摩尔折射率: 74.7438 cm^3
• 极化性: 28.314499 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.1
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6