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

• ChemBase编号: 344199
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(noc1CCC)CN(Cc1sc(C#CC(O)(C)C)cc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccc(s1)C#CC(O)(C)C)CC
• InChI: InChI=1S/C18H25N3O2S/c1-5-7-17-19-16(20-23-17)13-21(6-2)12-15-9-8-14(24-15)10-11-18(3,4)22/h8-9,22H,5-7,12-13H2,1-4H3
• InChIKey: NTFPKTJEBNKTJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3635767
• LogD (pH = 7.4): 3.8189933
• Log P: 3.829386
• 摩尔折射率: 95.9361 cm^3
• 极化性: 36.760082 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.73
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9