1-(2,4-dimethylphenoxy)-3-[(2-methyloxolan-3-yl)amino]propan-2-ol

• ChemBase编号: 440259
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: c1(c(OCC(CNC2C(OCC2)C)O)ccc(c1)C)C
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC1CCOC1C
• InChI: InChI=1S/C16H25NO3/c1-11-4-5-16(12(2)8-11)20-10-14(18)9-17-15-6-7-19-13(15)3/h4-5,8,13-15,17-18H,6-7,9-10H2,1-3H3
• InChIKey: YEGOIUNTNBMTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenoxy)-3-[(2-methyloxolan-3-yl)amino]propan-2-ol
• IUPAC传统名: 1-(2,4-dimethylphenoxy)-3-[(2-methyloxolan-3-yl)amino]propan-2-ol
• 别名: 2,5-anhydro-1,3,4-trideoxy-3-{[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino}pentitol

理论计算性质

JChem

• Acid pKa: 14.087474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92341125
• LogD (pH = 7.4): 0.45435214
• Log P: 2.1654804
• 摩尔折射率: 79.3194 cm^3
• 极化性: 31.374434 Å^3
• 极化表面积: 50.72 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.24
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6