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

• ChemBase编号: 365695
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(ncsc1)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1cscn1
• InChI: InChI=1S/C17H15N3O2S/c1-12-5-2-3-7-15(12)22-17-13(6-4-8-18-17)9-19-16(21)14-10-23-11-20-14/h2-8,10-11H,9H2,1H3,(H,19,21)
• InChIKey: WZKALNQRNCLUJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2071064
• LogD (pH = 7.4): 3.2071712
• Log P: 3.2071722
• 摩尔折射率: 88.9207 cm^3
• 极化性: 33.593628 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.43
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5