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

• ChemBase编号: 733551
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n1c(noc1C)CN(Cc1cc(sc1)C(=O)C)C(C)C
• Canonical SMILES: CC(N(Cc1noc(n1)C)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-9(2)17(7-14-15-11(4)19-16-14)6-12-5-13(10(3)18)20-8-12/h5,8-9H,6-7H2,1-4H3
• InChIKey: VCCIYPAAPQSHQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913739
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1821442
• LogD (pH = 7.4): 2.271367
• Log P: 2.272632
• 摩尔折射率: 80.2409 cm^3
• 极化性: 29.963926 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: 1.65
• LOG S: -1.74
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6