2-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 505849
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-11-15(20-16(19-11)12-5-3-2-4-6-12)17(23)21-7-8-24-10-13(21)9-14(18)22/h2-6,13H,7-10H2,1H3,(H2,18,22)(H,19,20)
• InChIKey: VOTWKLSCBZJZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: 2-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)morpholin-3-yl]acetamide
• 别名: 2-{4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• 极化性: 34.252525 Å^3
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.556438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.506094
• LogD (pH = 7.4): 0.5119262
• Log P: 0.51227015
• 摩尔折射率: 99.1148 cm^3

Provided by Chembridge

• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.65