2-chloro-6-ethoxy-4-{[(1H-imidazol-2-ylmethyl)amino]methyl}phenyl acetate

• ChemBase编号: 645539
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: c1(c(cc(cc1OCC)CNCc1ncc[nH]1)Cl)OC(=O)C
• Canonical SMILES: CCOc1cc(CNCc2[nH]ccn2)cc(c1OC(=O)C)Cl
• InChI: InChI=1S/C15H18ClN3O3/c1-3-21-13-7-11(6-12(16)15(13)22-10(2)20)8-17-9-14-18-4-5-19-14/h4-7,17H,3,8-9H2,1-2H3,(H,18,19)
• InChIKey: UJZUUZOSJWSDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-ethoxy-4-{[(1H-imidazol-2-ylmethyl)amino]methyl}phenyl acetate
• IUPAC传统名: 2-chloro-6-ethoxy-4-{[(1H-imidazol-2-ylmethyl)amino]methyl}phenyl acetate
• 别名: 2-chloro-6-ethoxy-4-{[(1H-imidazol-2-ylmethyl)amino]methyl}phenyl acetate

理论计算性质

JChem

• Acid pKa: 12.623377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20921285
• LogD (pH = 7.4): 1.4649028
• Log P: 1.6212065
• 摩尔折射率: 83.3494 cm^3
• 极化性: 32.660904 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.12
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8