1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 517396
• 分子式: C18H17Cl2NO3
• 平均质量: 366.23848
• 单一同位素质量: 365.05854877
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)Cc1ccccc1O
• InChI: InChI=1S/C18H17Cl2NO3/c19-14-6-5-13(9-15(14)20)17-11-21(7-8-24-17)18(23)10-12-3-1-2-4-16(12)22/h1-6,9,17,22H,7-8,10-11H2
• InChIKey: VEQZLOPCTNJPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7215967
• LogD (pH = 7.4): 3.7160923
• Log P: 3.7216673
• 摩尔折射率: 93.929 cm^3
• 极化性: 36.544533 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: 3.77
• LOG S: -4.51
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3