N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 563240
• 分子式: C14H16N2OS
• 平均质量: 260.35464
• 单一同位素质量: 260.09833414
• SMILES: C(=O)(Cc1ncccc1)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C(N(Cc1sccc1C)C)Cc1ccccn1
• InChI: InChI=1S/C14H16N2OS/c1-11-6-8-18-13(11)10-16(2)14(17)9-12-5-3-4-7-15-12/h3-8H,9-10H2,1-2H3
• InChIKey: RJCKXIPKSCWSFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.543122
• LogD (pH = 7.4): 2.5700028
• Log P: 2.5703573
• 摩尔折射率: 72.996 cm^3
• 极化性: 28.002783 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4