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

• ChemBase编号: 504494
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(c(CNC(=O)CSc2ncccc2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C19H17N3O2S/c23-17(14-25-18-10-4-5-11-20-18)22-13-15-7-6-12-21-19(15)24-16-8-2-1-3-9-16/h1-12H,13-14H2,(H,22,23)
• InChIKey: NCECIRGKTUSPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[(2-phenoxy-3-pyridinyl)methyl]-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.550081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1602628
• LogD (pH = 7.4): 3.1631396
• Log P: 3.1631763
• 摩尔折射率: 98.9346 cm^3
• 极化性: 38.24649 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.79
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7