N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 843761
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(NCc1c(Oc2cnc(cc2)C)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C15H19N3O3S/c1-3-9-22(19,20)18-10-13-5-4-8-16-15(13)21-14-7-6-12(2)17-11-14/h4-8,11,18H,3,9-10H2,1-2H3
• InChIKey: OQQXGUAYKHATSF-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)propane-1-sulfonamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propane-1-sulfonamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.163714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0981998
• LogD (pH = 7.4): 1.232477
• Log P: 1.2351893
• 摩尔折射率: 83.8046 cm^3
• 极化性: 33.32088 Å^3
• 极化表面积: 81.18 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.84
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4