N-methyl-2-(pyridin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 430987
• 分子式: C14H16N2OS2
• 平均质量: 292.41964
• 单一同位素质量: 292.07040514
• SMILES: C(=O)(N(Cc1cscc1)C)C(Sc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)C(Sc1ccccn1)C
• InChI: InChI=1S/C14H16N2OS2/c1-11(19-13-5-3-4-7-15-13)14(17)16(2)9-12-6-8-18-10-12/h3-8,10-11H,9H2,1-2H3
• InChIKey: FRXJRJJQZNQJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-methyl-2-(pyridin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-methyl-2-(pyridin-2-ylthio)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8563933
• LogD (pH = 7.4): 2.8589535
• Log P: 2.8589864
• 摩尔折射率: 81.0336 cm^3
• 极化性: 31.149858 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: 2.31
• LOG S: -3.31
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5