4-{[2-(2,5-dimethylphenyl)ethyl](ethyl)amino}butan-1-ol

• ChemBase编号: 776270
• 分子式: C16H27NO
• 平均质量: 249.39168
• 单一同位素质量: 249.20926449
• SMILES: c1(c(ccc(c1)C)C)CCN(CC)CCCCO
• Canonical SMILES: OCCCCN(CCc1cc(C)ccc1C)CC
• InChI: InChI=1S/C16H27NO/c1-4-17(10-5-6-12-18)11-9-16-13-14(2)7-8-15(16)3/h7-8,13,18H,4-6,9-12H2,1-3H3
• InChIKey: SPPAODQBAZFFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,5-dimethylphenyl)ethyl](ethyl)amino}butan-1-ol
• IUPAC传统名: 4-{[2-(2,5-dimethylphenyl)ethyl](ethyl)amino}butan-1-ol
• 别名: 4-[[2-(2,5-dimethylphenyl)ethyl](ethyl)amino]-1-butanol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.039324205
• LogD (pH = 7.4): 1.1219689
• Log P: 3.474175
• 摩尔折射率: 79.989 cm^3
• 极化性: 30.695194 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.74
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8