N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 545276
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CC(NC(=O)C2CCOCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCOCC1)NC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C18H24N2O3/c21-17-12-16(19-18(22)15-7-10-23-11-8-15)13-20(17)9-6-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,19,22)
• InChIKey: WBAULLNDFQSOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.584508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8711754
• LogD (pH = 7.4): 0.8711755
• Log P: 0.8711755
• 摩尔折射率: 87.5817 cm^3
• 极化性: 34.084545 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: 1.31
• LOG S: -2.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5