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

• ChemBase编号: 416005
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(nnc(o1)CCC(=O)NC1CCOC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC1COCC1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c20-14-4-2-13(3-5-14)19(9-1-10-19)18-23-22-17(26-18)7-6-16(24)21-15-8-11-25-12-15/h2-5,15H,1,6-12H2,(H,21,24)
• InChIKey: FYSRBCJCVNLDDK-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-3-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-3-yl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(tetrahydro-3-furanyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.7395315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8618653
• LogD (pH = 7.4): 1.8618654
• Log P: 1.8618654
• 摩尔折射率: 108.9827 cm^3
• 极化性: 37.5752 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.09
• LOG S: -5.04
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6