N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 343091
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(c2ncc[nH]2)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)c1[nH]ccn1)Cc1nccn1C
• InChI: InChI=1S/C17H19N5O2/c1-21-8-7-18-15(21)12-22(9-10-23)17(24)14-4-2-3-13(11-14)16-19-5-6-20-16/h2-8,11,23H,9-10,12H2,1H3,(H,19,20)
• InChIKey: MJJWISMCAPWYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.623575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8225666
• LogD (pH = 7.4): 0.34412155
• Log P: 0.39028206
• 摩尔折射率: 101.0696 cm^3
• 极化性: 34.555492 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.75
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6