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

• ChemBase编号: 669725
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: c1(scc(c1)CN(Cc1onc(c1)C)C)C(=O)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H16N2O2S/c1-9-4-12(17-14-9)7-15(3)6-11-5-13(10(2)16)18-8-11/h4-5,8H,6-7H2,1-3H3
• InChIKey: IDDFMOXSQVPHJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8109969
• LogD (pH = 7.4): 1.5032456
• Log P: 1.5255613
• 摩尔折射率: 72.417 cm^3
• 极化性: 27.139538 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.15
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5