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

• ChemBase编号: 326553
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)NCCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O4/c1-2-25-15(23)10-11-19-18(24)22-12-6-9-14(22)17-20-16(21-26-17)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,19,24)
• InChIKey: UZAPYBQHLISAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.770647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2259276
• LogD (pH = 7.4): 2.2259276
• Log P: 2.2259276
• 摩尔折射率: 105.3875 cm^3
• 极化性: 36.556034 Å^3
• 极化表面积: 97.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 97.56 Å^2