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

• ChemBase编号: 461897
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(noc1CN(Cc1ccc(C#CC(O)(C)C)cc1)CC)C(C)C
• Canonical SMILES: CCN(Cc1onc(n1)C(C)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-6-23(14-18-21-19(15(2)3)22-25-18)13-17-9-7-16(8-10-17)11-12-20(4,5)24/h7-10,15,24H,6,13-14H2,1-5H3
• InChIKey: HCDRVJSIMJBLLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.658504
• LogD (pH = 7.4): 3.786014
• Log P: 3.8611143
• 摩尔折射率: 99.2356 cm^3
• 极化性: 38.080563 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: 4.05
• LOG S: -4.14
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8