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

• ChemBase编号: 603483
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2c(C(=O)OCC)cccc2)CCC1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O4/c1-4-26-18(24)13-8-5-6-9-14(13)20-19(25)23-11-7-10-15(23)17-21-16(12(2)3)22-27-17/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3,(H,20,25)
• InChIKey: IPYYBGNPNWMMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}amino)benzoate
• IUPAC传统名: ethyl 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonylamino]benzoate
• 别名: ethyl 2-({[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.758801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5193276
• LogD (pH = 7.4): 4.5193095
• Log P: 4.5193276
• 摩尔折射率: 101.8328 cm^3
• 极化性: 37.614532 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6