5-(2-chloro-4-fluorophenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 795207
• 分子式: C17H14ClFN2O3
• 平均质量: 348.7560632
• 单一同位素质量: 348.06769822
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)CC#C
• InChI: InChI=1S/C17H14ClFN2O3/c1-3-7-21(8-4-2)17(22)15-10-13(24-20-15)11-23-16-6-5-12(19)9-14(16)18/h1,4-6,9-10H,2,7-8,11H2
• InChIKey: HUHOSLBYQLECHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-allyl-5-[(2-chloro-4-fluorophenoxy)methyl]-N-2-propyn-1-yl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2145164
• LogD (pH = 7.4): 3.2145164
• Log P: 3.2145164
• 摩尔折射率: 88.7172 cm^3
• 极化性: 32.655014 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.72
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8