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

• ChemBase编号: 398122
• 分子式: C23H29ClN4O3
• 平均质量: 444.95436
• 单一同位素质量: 444.19281849
• SMILES: c1(nnc(o1)CCC(=O)N(CC1CN(C(=O)C1)CC)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H29ClN4O3/c1-3-28-15-16(13-21(28)30)14-27(2)20(29)10-9-19-25-26-22(31-19)23(11-4-12-23)17-5-7-18(24)8-6-17/h5-8,16H,3-4,9-15H2,1-2H3
• InChIKey: MRNHQVJXYUIAOL-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-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylpropanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6736176
• LogD (pH = 7.4): 1.6736178
• Log P: 1.6736178
• 摩尔折射率: 130.2127 cm^3
• 极化性: 45.445984 Å^3
• 极化表面积: 79.54 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: 1.25
• LOG S: -4.43
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7