2-(4-chloro-2-methylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 406077
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: n1c([nH]cc1)CN(C(=O)COc1c(cc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H16ClN3O2/c1-10-7-11(15)3-4-12(10)20-9-14(19)18(2)8-13-16-5-6-17-13/h3-7H,8-9H2,1-2H3,(H,16,17)
• InChIKey: RXXCOTHCXXURTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.607292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1002306
• LogD (pH = 7.4): 1.7058824
• Log P: 1.730603
• 摩尔折射率: 76.9618 cm^3
• 极化性: 29.64446 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5