N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide

• ChemBase编号: 550308
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: S(=O)(=O)(c1cnccc1)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNS(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C19H19N3O3S/c1-14-6-3-7-15(2)18(14)25-19-16(8-4-11-21-19)12-22-26(23,24)17-9-5-10-20-13-17/h3-11,13,22H,12H2,1-2H3
• InChIKey: PUXSSXSXJWLFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-pyridinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.452212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2135463
• LogD (pH = 7.4): 3.2102723
• Log P: 3.2136683
• 摩尔折射率: 100.0481 cm^3
• 极化性: 39.103508 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.21
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5