1-(3-chloro-4-methoxyphenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 741388
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1cncc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCn1cncc1
• InChI: InChI=1S/C17H19ClN4O3/c1-25-15-3-2-13(9-14(15)18)22-10-12(8-16(22)23)17(24)20-5-7-21-6-4-19-11-21/h2-4,6,9,11-12H,5,7-8,10H2,1H3,(H,20,24)
• InChIKey: NCVAXXIWNJAEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.323139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08101184
• LogD (pH = 7.4): 0.3833245
• Log P: 0.45071098
• 摩尔折射率: 92.9455 cm^3
• 极化性: 35.78444 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.45
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6