5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 404775
• 分子式: C17H16ClN3O4S
• 平均质量: 393.84464
• 单一同位素质量: 393.05500469
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1cncc(c1)Cl)Cc1cccs1
• InChI: InChI=1S/C17H16ClN3O4S/c18-12-6-13(9-19-8-12)24-11-14-7-16(20-25-14)17(23)21(3-4-22)10-15-2-1-5-26-15/h1-2,5-9,22H,3-4,10-11H2
• InChIKey: BNKRPAPGNZEOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-(2-hydroxyethyl)-N-(2-thienylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8410667
• LogD (pH = 7.4): 1.8420491
• Log P: 1.8420616
• 摩尔折射率: 97.3958 cm^3
• 极化性: 36.81362 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.81
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8