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

• ChemBase编号: 582735
• 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)NCC1OCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCC1CCCO1
• InChI: InChI=1S/C20H24ClN3O3/c21-15-6-4-14(5-7-15)20(10-2-11-20)19-24-23-18(27-19)9-8-17(25)22-13-16-3-1-12-26-16/h4-7,16H,1-3,8-13H2,(H,22,25)
• InChIKey: WANOEBBQUPGMQP-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-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.926353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.379228
• LogD (pH = 7.4): 2.379228
• Log P: 2.379228
• 摩尔折射率: 113.6273 cm^3
• 极化性: 39.40676 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.57
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7