N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide

• ChemBase编号: 351915
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(=O)CC(NC(=O)C2CCOCC2)C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCOCC1)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O3/c19-15-3-1-13(2-4-15)5-8-21-12-16(11-17(21)22)20-18(23)14-6-9-24-10-7-14/h1-4,14,16H,5-12H2,(H,20,23)
• InChIKey: YMOBRLNPBYGJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.059854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0138773
• LogD (pH = 7.4): 1.0138775
• Log P: 1.0138775
• 摩尔折射率: 87.7981 cm^3
• 极化性: 33.789272 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: 1.64
• LOG S: -2.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5