3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 686895
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(nnc(o1)CCC(=O)N1CC(CC1)COC)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COCC1CCN(C1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-27-14-15-9-12-25(13-15)19(26)8-7-18-23-24-20(28-18)21(10-2-11-21)16-3-5-17(22)6-4-16/h3-6,15H,2,7-14H2,1H3
• InChIKey: UDUIOSCZTOVRNI-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}-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-[1-(4-chlorophenyl)cyclobutyl]-5-{3-[3-(methoxymethyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.20309
• LogD (pH = 7.4): 2.20309
• Log P: 2.20309
• 摩尔折射率: 118.863 cm^3
• 极化性: 41.23948 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.24
• LOG S: -5.02
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6