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

• ChemBase编号: 761698
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(nc(c(o1)C)CN(CC1(CO)CCOCC1)C)c1c(ccs1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-4-9-24-16(13)17-19-15(14(2)23-17)10-20(3)11-18(12-21)5-7-22-8-6-18/h4,9,21H,5-8,10-12H2,1-3H3
• InChIKey: CZQHKFHFEZHZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}oxan-4-yl)methanol
• 别名: {4-[(methyl{[5-methyl-2-(3-methyl-2-thienyl)-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): -0.33031747
• LogD (pH = 7.4): 1.4062262
• Log P: 1.9719234
• 摩尔折射率: 106.4366 cm^3
• 极化性: 37.46962 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: 2.25
• LOG S: -2.67
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6