4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 634098
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C(#Cc1ccc(CN2CC(OCC2)CC)cc1)C(O)(C)C
• Canonical SMILES: CCC1OCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C18H25NO2/c1-4-17-14-19(11-12-21-17)13-16-7-5-15(6-8-16)9-10-18(2,3)20/h5-8,17,20H,4,11-14H2,1-3H3
• InChIKey: PLPWKSKWERALKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2252312
• LogD (pH = 7.4): 2.7779682
• Log P: 3.0388854
• 摩尔折射率: 84.1228 cm^3
• 极化性: 33.433628 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: 3.0
• LOG S: -2.85
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5