1-ethyl-4-{[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 776981
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc(on1)CN(CC1CN(C(=O)C1)CC)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-4-27-15-18(13-21(27)28)14-26(3)16-20-24-22(25-29-20)23(11-5-6-12-23)19-9-7-17(2)8-10-19/h7-10,18H,4-6,11-16H2,1-3H3
• InChIKey: XGNJXDYTWYVUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.100566
• LogD (pH = 7.4): 3.566524
• Log P: 3.762911
• 摩尔折射率: 125.8444 cm^3
• 极化性: 43.767475 Å^3
• 极化表面积: 62.47 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: 3.37
• LOG S: -2.53
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6