N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 555901
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(nns1)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1snnc1C)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-6-4-7-12(2)15(11)24-18-14(8-5-9-19-18)10-20-17(23)16-13(3)21-22-25-16/h4-9H,10H2,1-3H3,(H,20,23)
• InChIKey: RQXXBMSIDYZYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.377355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5284274
• LogD (pH = 7.4): 3.5280917
• Log P: 3.5284975
• 摩尔折射率: 97.7991 cm^3
• 极化性: 36.28973 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: 3.07
• LOG S: -4.41
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5