(4-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 730948
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(nc(c(o1)C)CN(CC1(CO)CCOCC1)C)c1c(C)cccc1
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C20H28N2O3/c1-15-6-4-5-7-17(15)19-21-18(16(2)25-19)12-22(3)13-20(14-23)8-10-24-11-9-20/h4-7,23H,8-14H2,1-3H3
• InChIKey: YHYIXNRFMHRNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}oxan-4-yl)methanol
• 别名: {4-[(methyl{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amino)methyl]tetrahydro-2H-pyran-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.063408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1338964
• LogD (pH = 7.4): 1.6082327
• Log P: 2.1947753
• 摩尔折射率: 109.5467 cm^3
• 极化性: 38.79182 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.97
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6