3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 478260
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c1(nnc(o1)CCC(=O)NCc1nocc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCc1ccon1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN4O3/c20-14-4-2-13(3-5-14)19(9-1-10-19)18-23-22-17(27-18)7-6-16(25)21-12-15-8-11-26-24-15/h2-5,8,11H,1,6-7,9-10,12H2,(H,21,25)
• InChIKey: PTUNGGJSGXPVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-isoxazolylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.14006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1311293
• LogD (pH = 7.4): 2.1311288
• Log P: 2.1311295
• 摩尔折射率: 110.905 cm^3
• 极化性: 37.69291 Å^3
• 极化表面积: 94.05 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: 0.87
• LOG S: -5.28
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7