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

• ChemBase编号: 350541
• 分子式: C19H20ClN3O4
• 平均质量: 389.8328
• 单一同位素质量: 389.11423382
• SMILES: c1(nnc(o1)CCC(=O)NC1C(=O)OCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC1CCOC1=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O4/c20-13-4-2-12(3-5-13)19(9-1-10-19)18-23-22-16(27-18)7-6-15(24)21-14-8-11-26-17(14)25/h2-5,14H,1,6-11H2,(H,21,24)
• InChIKey: QMNILGBOVMAYBN-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-oxooxolan-3-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-oxooxolan-3-yl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-oxotetrahydro-3-furanyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.60024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6849072
• LogD (pH = 7.4): 1.6848832
• Log P: 1.6849074
• 摩尔折射率: 108.868 cm^3
• 极化性: 37.701366 Å^3
• 极化表面积: 94.32 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: 0.37
• LOG S: -4.76
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6