2-({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 529238
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1cocc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccoc1)Cc1cccs1
• InChI: InChI=1S/C16H18N2O3S/c1-12-15(17-16(21-12)13-4-7-20-11-13)10-18(5-6-19)9-14-3-2-8-22-14/h2-4,7-8,11,19H,5-6,9-10H2,1H3
• InChIKey: FXTHXTVGOVFCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6100548
• LogD (pH = 7.4): 2.0612183
• Log P: 2.2498355
• 摩尔折射率: 95.3474 cm^3
• 极化性: 32.995777 Å^3
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -1.6
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 7