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

• ChemBase编号: 641961
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c1(n(ccn1)C)CN(C1CC1)C(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H17Cl2N3O2/c1-20-7-6-19-15(20)9-21(12-3-4-12)16(22)10-23-14-5-2-11(17)8-13(14)18/h2,5-8,12H,3-4,9-10H2,1H3
• InChIKey: URMCFPPKPHWIKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.48229
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9619063
• LogD (pH = 7.4): 2.4928076
• Log P: 2.5104668
• 摩尔折射率: 88.8333 cm^3
• 极化性: 34.52832 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6