N-[(3-chlorophenyl)methyl]-1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 848944
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(C(=O)N(Cc2cc(Cl)ccc2)CC(C)C)n(ccn1)C
• Canonical SMILES: CC(CN(C(=O)c1nccn1C)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN3O/c1-12(2)10-20(11-13-5-4-6-14(17)9-13)16(21)15-18-7-8-19(15)3/h4-9,12H,10-11H2,1-3H3
• InChIKey: PTRGXLXESCXQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-methyl-N-(2-methylpropyl)imidazole-2-carboxamide
• 别名: N-(3-chlorobenzyl)-N-isobutyl-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.325181
• LogD (pH = 7.4): 3.3267896
• Log P: 3.3268101
• 摩尔折射率: 85.4201 cm^3
• 极化性: 32.41392 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5