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

• ChemBase编号: 552844
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC(C1)NC(=O)C1CCOCC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCOCC1)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-18-13-17(20-19(23)16-8-11-24-12-9-16)14-21(18)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,20,23)
• InChIKey: KLVBPSQBUPRAJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.579699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.315744
• LogD (pH = 7.4): 1.3157442
• Log P: 1.3157442
• 摩尔折射率: 92.1827 cm^3
• 极化性: 35.923573 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: 1.69
• LOG S: -2.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6