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

• ChemBase编号: 415281
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)NCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CNC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O4/c1-23-13(21)10-17-16(22)20-9-5-8-12(20)15-18-14(19-24-15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,22)
• InChIKey: HTCRVSWKSAXQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]amino}acetate
• IUPAC传统名: methyl 2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonylamino]acetate
• 别名: methyl N-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.2843685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6853632
• LogD (pH = 7.4): 1.6853632
• Log P: 1.6853633
• 摩尔折射率: 95.9395 cm^3
• 极化性: 32.892574 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.29
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5