5-(2-chloro-4-fluorophenoxymethyl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 456015
• 分子式: C18H16ClFN2O4S
• 平均质量: 410.8470432
• 单一同位素质量: 410.0503339
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)Cc1cccs1
• InChI: InChI=1S/C18H16ClFN2O4S/c19-15-8-12(20)3-4-17(15)25-11-13-9-16(21-26-13)18(24)22(5-6-23)10-14-2-1-7-27-14/h1-4,7-9,23H,5-6,10-11H2
• InChIKey: GXTRWJJNAZDIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-N-(2-thienylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.202436
• LogD (pH = 7.4): 3.202436
• Log P: 3.202436
• 摩尔折射率: 99.7691 cm^3
• 极化性: 37.434673 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.96
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8