3-[5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 623747
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(nocc1)C(N(Cc1scc(C#CCO)c1)C)C
• Canonical SMILES: CN(C(c1ccon1)C)Cc1cc(cs1)C#CCO
• InChI: InChI=1S/C14H16N2O2S/c1-11(14-5-7-18-15-14)16(2)9-13-8-12(10-19-13)4-3-6-17/h5,7-8,10-11,17H,6,9H2,1-2H3
• InChIKey: WPGCJRKUFKNESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86954725
• LogD (pH = 7.4): 2.156432
• Log P: 2.2732728
• 摩尔折射率: 73.9647 cm^3
• 极化性: 28.498503 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.61
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6