N-[(2-phenoxypyridin-3-yl)methyl]-1-phenylmethanesulfonamide

• ChemBase编号: 467547
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: S(=O)(=O)(NCc1c(Oc2ccccc2)nccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H18N2O3S/c22-25(23,15-16-8-3-1-4-9-16)21-14-17-10-7-13-20-19(17)24-18-11-5-2-6-12-18/h1-13,21H,14-15H2
• InChIKey: SSDJDDTWSBOTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]-1-phenylmethanesulfonamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]-1-phenylmethanesulfonamide
• 别名: N-[(2-phenoxy-3-pyridinyl)methyl]-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.721218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1665463
• LogD (pH = 7.4): 3.1648018
• Log P: 3.1666343
• 摩尔折射率: 96.71 cm^3
• 极化性: 38.338398 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.67
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6