2-[(dimethylcarbamoyl)amino]-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide

• ChemBase编号: 763174
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: C(=O)(NCC(=O)NCCc1sc(cc1)C)N(C)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCCc1ccc(s1)C
• InChI: InChI=1S/C12H19N3O2S/c1-9-4-5-10(18-9)6-7-13-11(16)8-14-12(17)15(2)3/h4-5H,6-8H2,1-3H3,(H,13,16)(H,14,17)
• InChIKey: FPROKAZAZKODEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[2-(5-methyl-2-thienyl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.941894
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7737876
• LogD (pH = 7.4): 0.7737876
• Log P: 0.7737876
• 摩尔折射率: 72.0604 cm^3
• 极化性: 27.235783 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5