2-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 578444
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(n(C(c2cc3c(OCCCO3)cc2)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1C(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H20N2O4/c1-14(15-7-8-18-19(13-15)27-12-4-11-26-18)23-10-9-22-20(23)16-5-2-3-6-17(16)21(24)25/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,24,25)
• InChIKey: QERNMHLIJXZXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.016728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.081417
• LogD (pH = 7.4): 0.88152665
• Log P: 2.151482
• 摩尔折射率: 111.1215 cm^3
• 极化性: 39.0816 Å^3
• 极化表面积: 73.58 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: 1
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 4