2-(dimethylamino)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 755357
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)C(c1ccccc1C)N(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H26N4O2/c1-14-7-5-6-8-15(14)17(20(2)3)18(24)22(11-12-23)13-16-19-9-10-21(16)4/h5-10,17,23H,11-13H2,1-4H3
• InChIKey: VZJNONKFKMFRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5202711
• LogD (pH = 7.4): 0.6268845
• Log P: 0.97115666
• 摩尔折射率: 95.1708 cm^3
• 极化性: 36.500645 Å^3
• 极化表面积: 61.6 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: 1.93
• LOG S: -3.26
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7