N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 688799
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(N2CCCC2)cccc1
• Canonical SMILES: OCCN(C(=O)c1ccccc1N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O2/c1-20-11-8-19-17(20)14-22(12-13-23)18(24)15-6-2-3-7-16(15)21-9-4-5-10-21/h2-3,6-8,11,23H,4-5,9-10,12-14H2,1H3
• InChIKey: OJCLQSHQSLHZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.5727825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.448794
• LogD (pH = 7.4): 0.98015815
• Log P: 0.9978232
• 摩尔折射率: 94.9828 cm^3
• 极化性: 35.256176 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.29
• LOG S: -2.7
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6