1-[2-(3-chlorophenyl)ethyl]-4-[(1H-imidazol-2-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 574517
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: N1(C(=O)CC(C1)NCc1ncc[nH]1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1ncc[nH]1
• InChI: InChI=1S/C16H19ClN4O/c17-13-3-1-2-12(8-13)4-7-21-11-14(9-16(21)22)20-10-15-18-5-6-19-15/h1-3,5-6,8,14,20H,4,7,9-11H2,(H,18,19)
• InChIKey: HKKNZLJXLIOGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.62338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.010327071
• LogD (pH = 7.4): 1.207098
• Log P: 1.3471178
• 摩尔折射率: 85.861 cm^3
• 极化性: 33.502155 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.35
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6