2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol

• ChemBase编号: 4938
• 分子式: C18H13Cl2NO2
• 平均质量: 346.20732
• 单一同位素质量: 345.03233402
• SMILES: Clc1cc(Cl)c(cc1)Oc1ccc(cc1O)Cc1ncccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1O)Cc1ccccn1
• InChI: InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
• InChIKey: AOVDSWPGWPRTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol
• 别名: 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL

登记号

• PubChem SID: 99443758; 160968370
• PubChem CID: 16220130

理论计算性质

JChem

• Acid pKa: 8.40528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0397415
• LogD (pH = 7.4): 5.0842423
• Log P: 5.126095
• 摩尔折射率: 91.0458 cm^3
• 极化性: 35.474564 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.69
• LOG S: -4.82
• 溶解度: 5.24e-03 g/l

详细说明

DrugBank - DB07287

Drug information: experimental