5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 744157
• 分子式: C16H15ClN4O3S
• 平均质量: 378.8333
• 单一同位素质量: 378.05533904
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H15ClN4O3S/c1-9-10(2)25-15(20-9)7-19-16(22)14-4-13(24-21-14)8-23-12-3-11(17)5-18-6-12/h3-6H,7-8H2,1-2H3,(H,19,22)
• InChIKey: SNQVIOBQHCWSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.944286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9032009
• LogD (pH = 7.4): 1.9047654
• Log P: 1.9047965
• 摩尔折射率: 93.5001 cm^3
• 极化性: 35.16191 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.14
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6