{2-methoxy-5-[2-(morpholin-4-ylmethyl)phenyl]phenyl}methanol

• ChemBase编号: 402341
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c2c(CN3CCOCC3)cccc2)cc(c(cc1)OC)CO
• Canonical SMILES: COc1ccc(cc1CO)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H23NO3/c1-22-19-7-6-15(12-17(19)14-21)18-5-3-2-4-16(18)13-20-8-10-23-11-9-20/h2-7,12,21H,8-11,13-14H2,1H3
• InChIKey: IJXXPPASEYOZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-methoxy-5-[2-(morpholin-4-ylmethyl)phenyl]phenyl}methanol
• IUPAC传统名: {2-methoxy-5-[2-(morpholin-4-ylmethyl)phenyl]phenyl}methanol
• 别名: [4-methoxy-2'-(4-morpholinylmethyl)-3-biphenylyl]methanol

理论计算性质

JChem

• Acid pKa: 14.646535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5333287
• LogD (pH = 7.4): 2.1224434
• Log P: 2.4183464
• 摩尔折射率: 92.0905 cm^3
• 极化性: 36.968163 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: 2.36
• LOG S: -2.49
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5