N-{2-[(4-chlorophenyl)methoxy]ethyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 661796
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: c1(c(nc[nH]1)C)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C14H16ClN3O2/c1-10-13(18-9-17-10)14(19)16-6-7-20-8-11-2-4-12(15)5-3-11/h2-5,9H,6-8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: PISFPCAKSRZKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1262764
• LogD (pH = 7.4): 1.2598255
• Log P: 1.2620057
• 摩尔折射率: 77.9178 cm^3
• 极化性: 29.458717 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.62
• LOG S: -3.58
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6