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

• ChemBase编号: 590441
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H19N3O4/c1-11-15(19-16(18-11)12-5-3-2-4-6-12)17(23)20-7-8-24-10-13(20)9-14(21)22/h2-6,13H,7-10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: STAANRRVTWOZDT-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]acetic acid
• IUPAC传统名: [4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.193616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15540457
• LogD (pH = 7.4): -1.8152047
• Log P: 0.8802776
• 摩尔折射率: 97.2926 cm^3
• 极化性: 33.57442 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.16
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4