N-[3-(cyclopentyloxy)propyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 532021
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCCCOC1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-14-17(22-18(21-14)15-8-3-2-4-9-15)19(23)20-12-7-13-24-16-10-5-6-11-16/h2-4,8-9,16H,5-7,10-13H2,1H3,(H,20,23)(H,21,22)
• InChIKey: NNRWJYACVNLNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6222105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9006305
• LogD (pH = 7.4): 2.9046037
• Log P: 2.9069602
• 摩尔折射率: 105.1893 cm^3
• 极化性: 36.706978 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.7
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7