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

• ChemBase编号: 419949
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(CN(C)C)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)CN(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H24N4O2/c1-19(2)12-14-4-6-15(7-5-14)17(23)21(10-11-22)13-16-18-8-9-20(16)3/h4-9,22H,10-13H2,1-3H3
• InChIKey: XMMWJAMLXRLIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 4-[(dimethylamino)methyl]-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0879297
• LogD (pH = 7.4): -0.8299076
• Log P: 0.42537862
• 摩尔折射率: 91.5559 cm^3
• 极化性: 34.519096 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: -0.34
• LOG S: -2.53
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7