N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(2,4-dichlorophenoxy)acetamide

• ChemBase编号: 789129
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c1(C(C2CC2)NC(=O)COc2c(cc(cc2)Cl)Cl)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O2/c1-21-7-6-19-16(21)15(10-2-3-10)20-14(22)9-23-13-5-4-11(17)8-12(13)18/h4-8,10,15H,2-3,9H2,1H3,(H,20,22)
• InChIKey: ZNMCFJFPIHQFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(2,4-dichlorophenoxy)acetamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-(2,4-dichlorophenoxy)acetamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(2,4-dichlorophenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 10.947441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3071675
• LogD (pH = 7.4): 2.7987626
• Log P: 2.8137598
• 摩尔折射率: 88.4127 cm^3
• 极化性: 34.528072 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.31
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6