N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 335161
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(c(c(on1)C)COC)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: COCc1c(C)onc1C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O4/c1-11-15(10-25-2)17(21-26-11)18(24)20-14-7-16(23)22(9-14)8-12-4-3-5-13(19)6-12/h3-6,14H,7-10H2,1-2H3,(H,20,24)
• InChIKey: MFTMOFXSFXLDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3983755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98411864
• LogD (pH = 7.4): 0.9841148
• Log P: 0.9841187
• 摩尔折射率: 92.7497 cm^3
• 极化性: 34.376617 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.06
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6