N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 765430
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)CN1CC(CC1=O)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O3/c1-21-8-7-20-17(21)13-22(9-10-24)19(26)14-23-12-16(11-18(23)25)15-5-3-2-4-6-15/h2-8,16,24H,9-14H2,1H3
• InChIKey: NIYASKRXZDATGX-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-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0747136
• LogD (pH = 7.4): -0.5436888
• Log P: -0.52602
• 摩尔折射率: 97.5048 cm^3
• 极化性: 37.398144 Å^3
• 极化表面积: 78.67 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: 0.57
• LOG S: -2.29
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7