(5-{3-[1-(dimethylamino)ethyl]phenyl}-2-methoxyphenyl)methanol

• ChemBase编号: 611790
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: c1(cc(c2cc(C(N(C)C)C)ccc2)ccc1OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C18H23NO2/c1-13(19(2)3)14-6-5-7-15(10-14)16-8-9-18(21-4)17(11-16)12-20/h5-11,13,20H,12H2,1-4H3
• InChIKey: JZCSVOUYPWKKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{3-[1-(dimethylamino)ethyl]phenyl}-2-methoxyphenyl)methanol
• IUPAC传统名: (5-{3-[1-(dimethylamino)ethyl]phenyl}-2-methoxyphenyl)methanol
• 别名: {3'-[1-(dimethylamino)ethyl]-4-methoxybiphenyl-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.650493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30382988
• LogD (pH = 7.4): 1.0566926
• Log P: 3.053422
• 摩尔折射率: 87.4348 cm^3
• 极化性: 35.211742 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.88
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5