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

• ChemBase编号: 418572
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(cc(no1)CN(Cc1cc(sc1)C(=O)C)C)C1CC1
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H18N2O2S/c1-10(18)15-5-11(9-20-15)7-17(2)8-13-6-14(19-16-13)12-3-4-12/h5-6,9,12H,3-4,7-8H2,1-2H3
• InChIKey: CIYDAZNSUKYLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[(5-cyclopropylisoxazol-3-yl)methyl](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): 1.9223446
• LogD (pH = 7.4): 2.1746085
• Log P: 2.1789925
• 摩尔折射率: 79.7689 cm^3
• 极化性: 30.091137 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 1.8
• LOG S: -1.85
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6