2-methoxy-5-{1-[2-(oxolan-3-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 463237
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(cc(c2n(ccn2)CCC2COCC2)ccc1OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)c1nccn1CCC1COCC1
• InChI: InChI=1S/C17H20N2O4/c1-22-15-3-2-13(10-14(15)17(20)21)16-18-6-8-19(16)7-4-12-5-9-23-11-12/h2-3,6,8,10,12H,4-5,7,9,11H2,1H3,(H,20,21)
• InChIKey: CHMUPBWHJKJBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[2-(oxolan-3-yl)ethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{1-[2-(oxolan-3-yl)ethyl]imidazol-2-yl}benzoic acid
• 别名: 2-methoxy-5-{1-[2-(tetrahydrofuran-3-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.525864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6664478
• LogD (pH = 7.4): -0.44116417
• Log P: 0.7235376
• 摩尔折射率: 96.024 cm^3
• 极化性: 33.19591 Å^3
• 极化表面积: 73.58 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.82
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 6