2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase编号: 4510
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c1(ccc2c(c1)nc([nH]2)c1cccc(c1O)c1ccccc1)C(=N)N
• Canonical SMILES: Oc1c(cccc1c1nc2c([nH]1)ccc(c2)C(=N)N)c1ccccc1
• InChI: InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)
• InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazole-5-carboximidamide
• IUPAC传统名: 2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazole-5-carboximidamide
• 别名: 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

登记号

• PubChem SID: 160967942; 99443325
• PubChem CID: 5353305

理论计算性质

JChem

• Acid pKa: 8.847326
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.1455764
• LogD (pH = 7.4): 1.8934602
• Log P: 3.1613395
• 摩尔折射率: 118.8597 cm^3
• 极化性: 40.3005 Å^3
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.48
• LOG S: -4.74
• 溶解度: 5.99e-03 g/l

详细说明

DrugBank - DB06854

Drug information: experimental