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

• ChemBase编号: 597777
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(noc1C)CN(Cc1sc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(s1)C#CC(O)(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H19N3O2S/c1-11-16-14(17-20-11)10-18(4)9-13-6-5-12(21-13)7-8-15(2,3)19/h5-6,19H,9-10H2,1-4H3
• InChIKey: JFBUIRAXIIWAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-[5-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-2-thienyl]but-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): 2.0841594
• LogD (pH = 7.4): 2.4043128
• Log P: 2.4103928
• 摩尔折射率: 81.9596 cm^3
• 极化性: 31.254837 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.07
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6