1-[4-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 634327
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(noc1C1CCCC1)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-11(20)14-7-12(10-22-14)8-19(2)9-15-17-16(21-18-15)13-5-3-4-6-13/h7,10,13H,3-6,8-9H2,1-2H3
• InChIKey: OXLMGHALVJIRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913758
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0362148
• LogD (pH = 7.4): 3.0676134
• Log P: 3.068029
• 摩尔折射率: 87.6747 cm^3
• 极化性: 32.91264 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.37
• LOG S: -2.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6