4-[4-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 774914
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(nnc(o1)CC)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H27N3O2/c1-5-16-19-20-17(23-16)13-21(4)12-15-8-6-14(7-9-15)10-11-18(2,3)22/h6-9,22H,5,10-13H2,1-4H3
• InChIKey: MNEYHCSLKZHZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0364599
• LogD (pH = 7.4): 2.11462
• Log P: 2.1803544
• 摩尔折射率: 93.7624 cm^3
• 极化性: 35.4284 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.84
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8