6-chloro-2-(2-hydroxy-3-phenylphenyl)-1H-indole-5-carboximidamide

• ChemBase编号: 3505
• 分子式: C21H16ClN3O
• 平均质量: 361.82424
• 单一同位素质量: 361.09818983
• SMILES: c1(c(cc2c(c1)cc([nH]2)c1cccc(c1O)c1ccccc1)Cl)C(=N)N
• Canonical SMILES: Oc1c(cccc1c1ccccc1)c1[nH]c2c(c1)cc(c(c2)Cl)C(=N)N
• InChI: InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)
• InChIKey: FEKRWNWZMOSVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(2-hydroxy-3-phenylphenyl)-1H-indole-5-carboximidamide
• IUPAC传统名: 6-chloro-2-(2-hydroxy-3-phenylphenyl)-1H-indole-5-carboximidamide
• 别名: 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine

登记号

• PubChem SID: 46507457; 160966944
• PubChem CID: 445844; 445843

理论计算性质

JChem

• Acid pKa: 9.268178
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.1031668
• LogD (pH = 7.4): 2.5763996
• Log P: 3.973292
• 摩尔折射率: 115.7526 cm^3
• 极化性: 43.729664 Å^3
• 极化表面积: 85.89 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: 2.08
• LOG S: -6.13
• 溶解度: 2.97e-04 g/l

详细说明

DrugBank - DB03865

Drug information: experimental