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

• ChemBase编号: 706697
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n(ccn1)C)CN(C(=O)COc1ccc(C(=O)CC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)COc1ccc(cc1)C(=O)CC)Cc1nccn1C
• InChI: InChI=1S/C18H23N3O4/c1-3-16(23)14-4-6-15(7-5-14)25-13-18(24)21(10-11-22)12-17-19-8-9-20(17)2/h4-9,22H,3,10-13H2,1-2H3
• InChIKey: BVXLBVLERBUWBX-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-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.50423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1437917
• LogD (pH = 7.4): 0.38722613
• Log P: 0.40489435
• 摩尔折射率: 93.3345 cm^3
• 极化性: 35.814705 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.42
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9