2-[4-chloro-2-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 841050
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: n1c([nH]cc1C)CN(Cc1c(OCC(=O)N)ccc(c1)Cl)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cc(Cl)ccc1OCC(=O)N
• InChI: InChI=1S/C15H19ClN4O2/c1-10-6-18-15(19-10)8-20(2)7-11-5-12(16)3-4-13(11)22-9-14(17)21/h3-6H,7-9H2,1-2H3,(H2,17,21)(H,18,19)
• InChIKey: FJFMGORHFKUGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[4-chloro-2-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]acetamide
• 别名: 2-[4-chloro-2-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.91228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.016111
• LogD (pH = 7.4): 0.810668
• Log P: 0.8425964
• 摩尔折射率: 85.2614 cm^3
• 极化性: 33.003788 Å^3
• 极化表面积: 84.24 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: 2
• Log P: 1.39
• LOG S: -2.74
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7