1-[4-(3-chloro-4-methoxyphenyl)phenyl]-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 516532
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: c1(cc(c(cc1)OC)Cl)c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: COc1ccc(cc1Cl)c1ccc(cc1)C(CN1CCOCC1)O
• InChI: InChI=1S/C19H22ClNO3/c1-23-19-7-6-16(12-17(19)20)14-2-4-15(5-3-14)18(22)13-21-8-10-24-11-9-21/h2-7,12,18,22H,8-11,13H2,1H3
• InChIKey: SUYPMSRPQVQLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloro-4-methoxyphenyl)phenyl]-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-[4-(3-chloro-4-methoxyphenyl)phenyl]-2-(morpholin-4-yl)ethanol
• 别名: 1-(3'-chloro-4'-methoxybiphenyl-4-yl)-2-morpholin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 14.095127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7823443
• LogD (pH = 7.4): 3.0490088
• Log P: 3.159406
• 摩尔折射率: 96.0419 cm^3
• 极化性: 38.82422 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.8
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5