N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 357566
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S1(=O)(=O)CCC(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H24N2O4S/c1-14-5-3-6-15(2)18(14)26-20-17(7-4-10-21-20)13-22-19(23)16-8-11-27(24,25)12-9-16/h3-7,10,16H,8-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: AEKNYUACQMGVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.868876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1215742
• LogD (pH = 7.4): 2.121638
• Log P: 2.121639
• 摩尔折射率: 104.5602 cm^3
• 极化性: 40.847904 Å^3
• 极化表面积: 85.36 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.94
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 5