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

• ChemBase编号: 770135
• 分子式: C19H14ClFN2O4
• 平均质量: 388.7768632
• 单一同位素质量: 388.06261284
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)Cc1ccco1
• InChI: InChI=1S/C19H14ClFN2O4/c1-2-7-23(11-14-4-3-8-25-14)19(24)17-10-15(27-22-17)12-26-18-6-5-13(21)9-16(18)20/h1,3-6,8-10H,7,11-12H2
• InChIKey: KHOSSDCVKPSWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(2-furylmethyl)-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): 3.2679863
• LogD (pH = 7.4): 3.2679863
• Log P: 3.2679863
• 摩尔折射率: 96.558 cm^3
• 极化性: 35.72545 Å^3
• 极化表面积: 68.71 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: 0
• Log P: 3.57
• LOG S: -5.12
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 8