3-methanesulfonamido-N-[(2-phenoxypyridin-3-yl)methyl]propanamide

• ChemBase编号: 328531
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(NCCC(=O)NCc1c(Oc2ccccc2)nccc1)C
• Canonical SMILES: O=C(CCNS(=O)(=O)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C16H19N3O4S/c1-24(21,22)19-11-9-15(20)18-12-13-6-5-10-17-16(13)23-14-7-3-2-4-8-14/h2-8,10,19H,9,11-12H2,1H3,(H,18,20)
• InChIKey: JVXBKUDZGPHUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-methanesulfonamido-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• 别名: 3-[(methylsulfonyl)amino]-N-[(2-phenoxypyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.219638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42163506
• LogD (pH = 7.4): 0.42164233
• Log P: 0.42170146
• 摩尔折射率: 89.4765 cm^3
• 极化性: 35.523163 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.1
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7