N-methyl-2-(methylamino)-2-(thiophen-2-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 584079
• 分子式: C13H16N2OS2
• 平均质量: 280.40894
• 单一同位素质量: 280.07040514
• SMILES: C(=O)(C(c1sccc1)NC)N(Cc1cscc1)C
• Canonical SMILES: CNC(C(=O)N(Cc1ccsc1)C)c1cccs1
• InChI: InChI=1S/C13H16N2OS2/c1-14-12(11-4-3-6-18-11)13(16)15(2)8-10-5-7-17-9-10/h3-7,9,12,14H,8H2,1-2H3
• InChIKey: XOLAKSGAECDMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-2-(thiophen-2-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(methylamino)-2-(thiophen-2-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-(methylamino)-2-(2-thienyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.03485574
• LogD (pH = 7.4): 1.6858953
• Log P: 2.27974
• 摩尔折射率: 75.3598 cm^3
• 极化性: 29.17423 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 1.9
• LOG S: -1.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4