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

• ChemBase编号: 331368
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1cc(OC)ccc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H26ClN3O3/c1-28(16-17-5-3-6-20(15-17)30-2)22(29)12-11-21-26-27-23(31-21)24(13-4-14-24)18-7-9-19(25)10-8-18/h3,5-10,15H,4,11-14,16H2,1-2H3
• InChIKey: WYMPRVMQTNWERB-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-[(3-methoxyphenyl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3-methoxyphenyl)methyl]-N-methylpropanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-methoxybenzyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.751117
• LogD (pH = 7.4): 3.751117
• Log P: 3.751117
• 摩尔折射率: 131.3451 cm^3
• 极化性: 45.986843 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.6
• LOG S: -6.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7