5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 495600
• 分子式: C19H17ClFN3O3
• 平均质量: 389.8079832
• 单一同位素质量: 389.09424732
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H17ClFN3O3/c1-2-16(12-5-7-22-8-6-12)23-19(25)17-10-14(27-24-17)11-26-18-4-3-13(21)9-15(18)20/h3-10,16H,2,11H2,1H3,(H,23,25)
• InChIKey: MMCBJAAYCOBBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(4-pyridinyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.246297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3692048
• LogD (pH = 7.4): 3.4758046
• Log P: 3.4774055
• 摩尔折射率: 98.4761 cm^3
• 极化性: 37.14712 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: 3.46
• LOG S: -5.49
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6