5-(2-chloro-4-fluorophenoxymethyl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 517656
• 分子式: C19H21ClFN3O5
• 平均质量: 425.8385432
• 单一同位素质量: 425.11537669
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H21ClFN3O5/c1-27-5-4-24-10-12(6-18(24)25)9-22-19(26)16-8-14(29-23-16)11-28-17-3-2-13(21)7-15(17)20/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,22,26)
• InChIKey: WFEKZQUGQLZDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1170266
• LogD (pH = 7.4): 1.1170204
• Log P: 1.1170268
• 摩尔折射率: 103.3159 cm^3
• 极化性: 38.98256 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.98
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8