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

• ChemBase编号: 503249
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(nnc(o1)CCC(=O)NCCc1ncccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCc1ccccn1
• InChI: InChI=1S/C22H23ClN4O2/c23-17-7-5-16(6-8-17)22(12-3-13-22)21-27-26-20(29-21)10-9-19(28)25-15-11-18-4-1-2-14-24-18/h1-2,4-8,14H,3,9-13,15H2,(H,25,28)
• InChIKey: HRVVVFAGNQGFMP-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-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.892672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7419271
• LogD (pH = 7.4): 2.7853396
• Log P: 2.7859244
• 摩尔折射率: 122.0055 cm^3
• 极化性: 42.576653 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -6.55
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8