1-{2-[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 735122
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: n1c(cc(o1)CN(CCC1(O)CCCC1)C)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN(CCC1(O)CCCC1)C)C
• InChI: InChI=1S/C15H26N2O2/c1-12(2)14-10-13(19-16-14)11-17(3)9-8-15(18)6-4-5-7-15/h10,12,18H,4-9,11H2,1-3H3
• InChIKey: KSIYQOHXLBIBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-(2-{[(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• 别名: 1-{2-[[(3-isopropylisoxazol-5-yl)methyl](methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11124011
• LogD (pH = 7.4): 1.6318918
• Log P: 2.2224097
• 摩尔折射率: 77.1736 cm^3
• 极化性: 29.742125 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: 2.04
• LOG S: -1.88
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6