N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 820541
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: S(=O)(=O)(NCc1c(Oc2cnc(cc2)C)nccc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNS(=O)(=O)C
• InChI: InChI=1S/C13H15N3O3S/c1-10-5-6-12(9-15-10)19-13-11(4-3-7-14-13)8-16-20(2,17)18/h3-7,9,16H,8H2,1-2H3
• InChIKey: DXTSGOODJUNSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)methanesulfonamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.229808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06668141
• LogD (pH = 7.4): 0.20105076
• Log P: 0.2036697
• 摩尔折射率: 74.4082 cm^3
• 极化性: 29.652002 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.13
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4