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

• ChemBase编号: 784006
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClNO3/c19-15-5-3-14(4-6-15)17-12-20(9-10-23-17)18(22)11-13-1-7-16(21)8-2-13/h1-8,17,21H,9-12H2
• InChIKey: GSNNDCQSUQIXMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1175792
• LogD (pH = 7.4): 3.1141858
• Log P: 3.1176226
• 摩尔折射率: 89.1242 cm^3
• 极化性: 34.612133 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: 3.3
• LOG S: -3.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3