5-methyl-N-[2-(morpholin-4-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 481562
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C17H22N4O2/c1-13-15(20-16(19-13)14-5-3-2-4-6-14)17(22)18-7-8-21-9-11-23-12-10-21/h2-6H,7-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: UWNXAQBHXSNRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(morpholin-4-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(morpholin-4-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-(2-morpholin-4-ylethyl)-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.620017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76959276
• LogD (pH = 7.4): 1.3227212
• Log P: 1.3394182
• 摩尔折射率: 99.9608 cm^3
• 极化性: 34.55015 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.47
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5