3-(difluoromethoxy)-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzamide

• ChemBase编号: 592698
• 分子式: C18H16F2N2O3
• 平均质量: 346.3280464
• 单一同位素质量: 346.11289882
• SMILES: N1(C(=O)CC(NC(=O)c2cc(OC(F)F)ccc2)C1)c1ccccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)NC1CC(=O)N(C1)c1ccccc1)F
• InChI: InChI=1S/C18H16F2N2O3/c19-18(20)25-15-8-4-5-12(9-15)17(24)21-13-10-16(23)22(11-13)14-6-2-1-3-7-14/h1-9,13,18H,10-11H2,(H,21,24)
• InChIKey: YWGGYFLJLOAJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethoxy)-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-(difluoromethoxy)-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzamide
• 别名: 3-(difluoromethoxy)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.597393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7182553
• LogD (pH = 7.4): 2.7182553
• Log P: 2.7182553
• 摩尔折射率: 86.3836 cm^3
• 极化性: 32.620663 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5