N-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 616076
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(c(o1)C)CN1CC(NC(=O)C)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H22FN3O3/c1-11-17(10-22-7-6-13(9-22)20-12(2)23)21-18(25-11)15-5-4-14(24-3)8-16(15)19/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,23)
• InChIKey: SFBONQKYXNQXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.786617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42413488
• LogD (pH = 7.4): 0.96208596
• Log P: 1.1174327
• 摩尔折射率: 101.679 cm^3
• 极化性: 35.457256 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.09
• LOG S: -2.66
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5