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

• ChemBase编号: 560504
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)CC(NC(=O)C2CCOCC2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CCOCC1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c19-15-3-1-2-13(10-15)4-7-21-12-16(11-17(21)22)20-18(23)14-5-8-24-9-6-14/h1-3,10,14,16H,4-9,11-12H2,(H,20,23)
• InChIKey: WZEFSISQUVXRSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4752201
• LogD (pH = 7.4): 1.4752202
• Log P: 1.4752202
• 摩尔折射率: 92.3865 cm^3
• 极化性: 35.97818 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: 2.21
• LOG S: -2.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5