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

• ChemBase编号: 831344
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: N(C(=O)Cc1cnccc1)(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C16H18N2OS/c1-12-6-8-20-15(12)11-18(14-4-5-14)16(19)9-13-3-2-7-17-10-13/h2-3,6-8,10,14H,4-5,9,11H2,1H3
• InChIKey: UFTDHMZGQBRYLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.569038
• LogD (pH = 7.4): 2.6489248
• Log P: 2.6500716
• 摩尔折射率: 80.5792 cm^3
• 极化性: 30.956118 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 1.78
• LOG S: -1.51
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5