2-(2-chloro-4-fluorophenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 323734
• 分子式: C16H13ClFN3O3S
• 平均质量: 381.8091232
• 单一同位素质量: 381.03501819
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCc1ncsc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C16H13ClFN3O3S/c17-12-5-10(18)1-2-14(12)23-7-15-21-13(6-24-15)16(22)19-4-3-11-8-25-9-20-11/h1-2,5-6,8-9H,3-4,7H2,(H,19,22)
• InChIKey: BTXANTCLKXGFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4634802
• LogD (pH = 7.4): 2.4637597
• Log P: 2.4637694
• 摩尔折射率: 89.7927 cm^3
• 极化性: 34.11568 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.29
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7