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

• ChemBase编号: 781662
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nc(no1)C)C1N(C(=O)c2cc(NCC(=O)OCC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)N1CCCC1c1onc(n1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-25-16(23)11-19-14-7-4-6-13(10-14)18(24)22-9-5-8-15(22)17-20-12(2)21-26-17/h4,6-7,10,15,19H,3,5,8-9,11H2,1-2H3
• InChIKey: AEOKOFBGEXWDGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5129321
• LogD (pH = 7.4): 1.5129547
• Log P: 1.512955
• 摩尔折射率: 97.1923 cm^3
• 极化性: 35.618015 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7