2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)morpholine-4-carboxamide

• ChemBase编号: 724203
• 分子式: C17H21FN4O4
• 平均质量: 364.3714432
• 单一同位素质量: 364.15468339
• SMILES: C(=O)(N1CC(Cc2nc(on2)CC)OCC1)Nc1cc(c(cc1)F)OC
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Nc1ccc(c(c1)OC)F
• InChI: InChI=1S/C17H21FN4O4/c1-3-16-20-15(21-26-16)9-12-10-22(6-7-25-12)17(23)19-11-4-5-13(18)14(8-11)24-2/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,19,23)
• InChIKey: GFNIFFDSWVZRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)morpholine-4-carboxamide
• IUPAC传统名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)morpholine-4-carboxamide
• 别名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.268954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2874134
• LogD (pH = 7.4): 2.287413
• Log P: 2.2874134
• 摩尔折射率: 93.3218 cm^3
• 极化性: 34.33685 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5