N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 607677
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c1(ncsc1)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cscn1
• InChI: InChI=1S/C17H15N3O3S/c1-22-14-6-2-3-7-15(14)23-17-12(5-4-8-18-17)9-19-16(21)13-10-24-11-20-13/h2-8,10-11H,9H2,1H3,(H,19,21)
• InChIKey: PEWNRADPLSXSER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5360224
• LogD (pH = 7.4): 2.5360787
• Log P: 2.5360794
• 摩尔折射率: 90.3427 cm^3
• 极化性: 34.37089 Å^3
• 极化表面积: 73.34 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: 2.45
• LOG S: -4.26
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5