N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 496876
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)nonc1
• Canonical SMILES: CN(CCN(C(=O)c1nonc1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C13H18N4O2S/c1-10-4-5-11(20-10)9-17(7-6-16(2)3)13(18)12-8-14-19-15-12/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: CHIYOVRJGPPCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3060356
• LogD (pH = 7.4): 0.44943488
• Log P: 1.5477936
• 摩尔折射率: 79.5063 cm^3
• 极化性: 29.103516 Å^3
• 极化表面积: 62.47 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: 2.44
• LOG S: -3.43
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6