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

• ChemBase编号: 792557
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(nnsc1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1csnn1)C
• InChI: InChI=1S/C17H16N4O2S/c1-11-5-3-6-12(2)15(11)23-17-13(7-4-8-18-17)9-19-16(22)14-10-24-21-20-14/h3-8,10H,9H2,1-2H3,(H,19,22)
• InChIKey: AESITRHCAYVANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6504729
• LogD (pH = 7.4): 3.6505048
• Log P: 3.6505382
• 摩尔折射率: 93.0515 cm^3
• 极化性: 34.532463 Å^3
• 极化表面积: 77.0 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: 2.61
• LOG S: -3.91
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5