2-chloro-4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenol

• ChemBase编号: 427564
• 分子式: C17H17Cl2NO2
• 平均质量: 338.22838
• 单一同位素质量: 337.06363415
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H17Cl2NO2/c18-14-4-2-13(3-5-14)17-11-20(7-8-22-17)10-12-1-6-16(21)15(19)9-12/h1-6,9,17,21H,7-8,10-11H2
• InChIKey: QXDJSUYQHRJWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenol
• 别名: 2-chloro-4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9344993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6316705
• LogD (pH = 7.4): 4.2475743
• Log P: 4.276641
• 摩尔折射率: 89.5485 cm^3
• 极化性: 34.97084 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.14
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3