N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 820976
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2c(Oc3c(cccc3C)C)nccc2)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H24N2O4S/c1-14-5-3-6-15(2)19(14)26-20-17(7-4-9-21-20)12-22-18(23)11-16-8-10-27(24,25)13-16/h3-7,9,16H,8,10-13H2,1-2H3,(H,22,23)
• InChIKey: ZARWKXYPDMZUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(1,1-dioxidotetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.920438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9435607
• LogD (pH = 7.4): 1.9436247
• Log P: 1.9436256
• 摩尔折射率: 104.4573 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.22
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 6