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

• ChemBase编号: 455979
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(nnc(o1)CCC(=O)N(C1CCOC1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N(C1COCC1)C
• InChI: InChI=1S/C20H24ClN3O3/c1-24(16-9-12-26-13-16)18(25)8-7-17-22-23-19(27-17)20(10-2-11-20)14-3-5-15(21)6-4-14/h3-6,16H,2,7-13H2,1H3
• InChIKey: FZRKGBJIGVRXIB-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-methyl-N-(oxolan-3-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(oxolan-3-yl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(tetrahydro-3-furanyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0855412
• LogD (pH = 7.4): 2.0855415
• Log P: 2.0855415
• 摩尔折射率: 113.8794 cm^3
• 极化性: 39.40676 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.1
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6