N'-[2-(dimethylamino)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[(5-methylthiophen-2-yl)methyl]ethanediamide

• ChemBase编号: 674715
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: C(=O)(C(=O)N(Cc1sc(cc1)C)CCN(C)C)Nc1noc(c1)C
• Canonical SMILES: CN(CCN(C(=O)C(=O)Nc1noc(c1)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-9-14(18-23-11)17-15(21)16(22)20(8-7-19(3)4)10-13-6-5-12(2)24-13/h5-6,9H,7-8,10H2,1-4H3,(H,17,18,21)
• InChIKey: BVHMFKZLYLOHET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.26119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33447555
• LogD (pH = 7.4): 1.4387412
• Log P: 2.271384
• 摩尔折射率: 95.8146 cm^3
• 极化性: 34.9836 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7