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

• ChemBase编号: 747263
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H20FN3O3/c1-11(2)16-8-15(21-25-16)18(24)20-14-7-17(23)22(10-14)9-12-4-3-5-13(19)6-12/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,20,24)
• InChIKey: XDOITEBNNNCXPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.497565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9958371
• LogD (pH = 7.4): 1.9958341
• Log P: 1.9958372
• 摩尔折射率: 90.1782 cm^3
• 极化性: 33.636993 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.61
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5