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

• ChemBase编号: 771367
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(nnc(o1)C)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C12H15N3O2S/c1-8(16)11-4-10(7-18-11)5-15(3)6-12-14-13-9(2)17-12/h4,7H,5-6H2,1-3H3
• InChIKey: DIDVGZOIRLXPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)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): 0.12315557
• LogD (pH = 7.4): 0.28481087
• Log P: 0.2873155
• 摩尔折射率: 71.1993 cm^3
• 极化性: 26.301655 Å^3
• 极化表面积: 59.23 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -0.88
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5