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

• ChemBase编号: 324276
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1c(ncc1)CC)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCc1nccn1CCNC(=O)C1CC(=O)N(C1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C19H23ClN4O3/c1-3-17-21-6-8-23(17)9-7-22-19(26)13-10-18(25)24(12-13)14-4-5-16(27-2)15(20)11-14/h4-6,8,11,13H,3,7,9-10,12H2,1-2H3,(H,22,26)
• InChIKey: XKWMSQLZEGLSEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28133145
• LogD (pH = 7.4): 1.0793873
• Log P: 1.2743115
• 摩尔折射率: 102.0131 cm^3
• 极化性: 39.37152 Å^3
• 极化表面积: 76.46 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: 0.95
• LOG S: -2.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7