1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase编号: 318945
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: n1nc(oc1CNC(=O)Nc1cc(C(=O)N2CCCC2)ccc1Cl)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C17H20ClN5O3/c1-2-14-21-22-15(26-14)10-19-17(25)20-13-9-11(5-6-12(13)18)16(24)23-7-3-4-8-23/h5-6,9H,2-4,7-8,10H2,1H3,(H2,19,20,25)
• InChIKey: GWMSBNJCAPEDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC传统名: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.994408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0116009
• LogD (pH = 7.4): 1.0115906
• Log P: 1.0116012
• 摩尔折射率: 99.6448 cm^3
• 极化性: 36.143513 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.83
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5