N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-(methylamino)acetamide

• ChemBase编号: 335877
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(C(CNC(=O)CNC)N(C)C)c(ccs1)C
• Canonical SMILES: CNCC(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C12H21N3OS/c1-9-5-6-17-12(9)10(15(3)4)7-14-11(16)8-13-2/h5-6,10,13H,7-8H2,1-4H3,(H,14,16)
• InChIKey: ZHHLWVHRPPEXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-(methylamino)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-(methylamino)acetamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2-(methylamino)acetamide

理论计算性质

JChem

• Acid pKa: 15.754101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.735872
• LogD (pH = 7.4): -1.4065222
• Log P: 0.93102574
• 摩尔折射率: 71.7299 cm^3
• 极化性: 27.888397 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.68
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6