1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 643784
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: N1(C(=O)CC(C1)NCc1n(ccn1)CC)CCc1cc(Cl)ccc1
• Canonical SMILES: CCn1ccnc1CNC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-2-22-9-7-20-17(22)12-21-16-11-18(24)23(13-16)8-6-14-4-3-5-15(19)10-14/h3-5,7,9-10,16,21H,2,6,8,11-13H2,1H3
• InChIKey: GNCDMXSTIVELSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethylimidazol-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53098834
• LogD (pH = 7.4): 1.7874085
• Log P: 1.9276018
• 摩尔折射率: 95.5063 cm^3
• 极化性: 37.099007 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6