2-(3-chloro-4-hydroxyphenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 404872
• 分子式: C18H17Cl2NO3
• 平均质量: 366.23848
• 单一同位素质量: 365.05854877
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H17Cl2NO3/c19-14-4-2-13(3-5-14)17-11-21(7-8-24-17)18(23)10-12-1-6-16(22)15(20)9-12/h1-6,9,17,22H,7-8,10-11H2
• InChIKey: CSLRUQUVJDAMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone
• 别名: 2-chloro-4-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.72008
• LogD (pH = 7.4): 3.610972
• Log P: 3.7216673
• 摩尔折射率: 93.929 cm^3
• 极化性: 36.53083 Å^3
• 极化表面积: 49.77 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: 3.86
• LOG S: -4.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3