2-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol

• ChemBase编号: 316287
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-11(2)19(7-8-20)10-15-12(3)21-16(18-15)13-5-4-6-14(17)9-13/h4-6,9,11,20H,7-8,10H2,1-3H3
• InChIKey: PBFAQJFVRRJCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino)ethanol
• 别名: 2-[{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5382058
• LogD (pH = 7.4): 2.2767472
• Log P: 2.849663
• 摩尔折射率: 95.3037 cm^3
• 极化性: 33.404472 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 3.02
• LOG S: -2.41
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5