N-[4-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-1H-imidazol-1-yl)phenyl]acetamide

• ChemBase编号: 766036
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n(c2ccc(NC(=O)C)cc2)ccn1)c1cc(c(cc1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C20H22N4O2/c1-14(25)22-17-5-7-18(8-6-17)24-11-10-21-20(24)15-4-9-19(26)16(12-15)13-23(2)3/h4-12,26H,13H2,1-3H3,(H,22,25)
• InChIKey: TVSOGGYYZRUHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-1H-imidazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}imidazol-1-yl)phenyl]acetamide
• 别名: N-[4-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-1H-imidazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.913643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8792947
• LogD (pH = 7.4): 1.0039285
• Log P: 1.5054933
• 摩尔折射率: 124.4946 cm^3
• 极化性: 40.223164 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.46
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5