1-(3-chloro-4-methoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 371635
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ncc[nH]2)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H19ClN4O3/c1-21(10-15-19-5-6-20-15)17(24)11-7-16(23)22(9-11)12-3-4-14(25-2)13(18)8-12/h3-6,8,11H,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: YSUZHVRRHKDMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18375735
• LogD (pH = 7.4): 0.42190766
• Log P: 0.44662967
• 摩尔折射率: 92.7961 cm^3
• 极化性: 35.783325 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.42
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5