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

• ChemBase编号: 346588
• 分子式: C17H17ClFN3O4
• 平均质量: 381.7859832
• 单一同位素质量: 381.08916194
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H17ClFN3O4/c18-12-7-10(19)4-5-15(12)25-9-11-8-14(22-26-11)17(24)21-13-3-1-2-6-20-16(13)23/h4-5,7-8,13H,1-3,6,9H2,(H,20,23)(H,21,24)/t13-/m0/s1
• InChIKey: VORIZNFDBJQNRB-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9885466
• LogD (pH = 7.4): 1.9885404
• Log P: 1.9885466
• 摩尔折射率: 91.7684 cm^3
• 极化性: 34.591633 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5