1-tert-butyl-N-{[3-(difluoromethoxy)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 707859
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(OC(F)F)ccc1)C(C)(C)C
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)C1CC(=O)N(C1)C(C)(C)C)F
• InChI: InChI=1S/C17H22F2N2O3/c1-17(2,3)21-10-12(8-14(21)22)15(23)20-9-11-5-4-6-13(7-11)24-16(18)19/h4-7,12,16H,8-10H2,1-3H3,(H,20,23)
• InChIKey: TUPWMUBHILUVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[3-(difluoromethoxy)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{[3-(difluoromethoxy)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[3-(difluoromethoxy)benzyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.380956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9869719
• LogD (pH = 7.4): 1.9869719
• Log P: 1.986972
• 摩尔折射率: 84.8497 cm^3
• 极化性: 32.47168 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6