5-(2,4-difluorophenoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 337034
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H19F2N3O4/c19-12-4-5-16(14(20)9-12)26-11-13-10-15(22-27-13)18(25)21-6-2-8-23-7-1-3-17(23)24/h4-5,9-10H,1-3,6-8,11H2,(H,21,25)
• InChIKey: CNALVQOKERBEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1026661
• LogD (pH = 7.4): 1.10266
• Log P: 1.1026663
• 摩尔折射率: 92.5402 cm^3
• 极化性: 34.2276 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.07
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8