5-[3-(2-methylphenyl)phenyl]-5-(morpholin-4-yl)pent-3-yn-1-ol

• ChemBase编号: 513761
• 分子式: C22H25NO2
• 平均质量: 335.4394
• 单一同位素质量: 335.18852905
• SMILES: N1(C(C#CCCO)c2cc(c3c(C)cccc3)ccc2)CCOCC1
• Canonical SMILES: OCCC#CC(c1cccc(c1)c1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C22H25NO2/c1-18-7-2-3-10-21(18)19-8-6-9-20(17-19)22(11-4-5-14-24)23-12-15-25-16-13-23/h2-3,6-10,17,22,24H,5,12-16H2,1H3
• InChIKey: WZWCPAAKFBPFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)phenyl]-5-(morpholin-4-yl)pent-3-yn-1-ol
• IUPAC传统名: 5-[3-(2-methylphenyl)phenyl]-5-(morpholin-4-yl)pent-3-yn-1-ol
• 别名: 5-(2'-methylbiphenyl-3-yl)-5-morpholin-4-ylpent-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 16.033148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.138792
• LogD (pH = 7.4): 3.9568582
• Log P: 3.988959
• 摩尔折射率: 103.1335 cm^3
• 极化性: 40.690144 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.58
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6