1-(5-chloro-2-hydroxy-3-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)ethan-1-one

• ChemBase编号: 593511
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: c1(c(c(c2ccc(C(N3CCOCC3)C)cc2)cc(c1)Cl)O)C(=O)C
• Canonical SMILES: Clc1cc(c2ccc(cc2)C(N2CCOCC2)C)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C20H22ClNO3/c1-13(22-7-9-25-10-8-22)15-3-5-16(6-4-15)19-12-17(21)11-18(14(2)23)20(19)24/h3-6,11-13,24H,7-10H2,1-2H3
• InChIKey: ZNXUFIAPDTTYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-hydroxy-3-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(5-chloro-2-hydroxy-3-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)ethanone
• 别名: 1-[5-chloro-2-hydroxy-4'-(1-morpholin-4-ylethyl)biphenyl-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 8.376251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9376543
• LogD (pH = 7.4): 4.124391
• Log P: 4.0867376
• 摩尔折射率: 100.4187 cm^3
• 极化性: 40.010757 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4