N-[2-(4-chlorophenoxy)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 564567
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOc1ccc(Cl)cc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c20-16-1-3-17(4-2-16)26-10-9-22-19(25)15-11-18(24)23(13-15)12-14-5-7-21-8-6-14/h1-8,15H,9-13H2,(H,22,25)
• InChIKey: AJCJJYPEMHYEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenoxy)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenoxy)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4-chlorophenoxy)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.4905405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0847434
• LogD (pH = 7.4): 1.1927276
• Log P: 1.1943471
• 摩尔折射率: 97.7721 cm^3
• 极化性: 38.012062 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7