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

• ChemBase编号: 656286
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1occc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1ccco1
• InChI: InChI=1S/C17H19N3O3/c21-16-10-14(12-20(16)11-13-3-6-18-7-4-13)17(22)19-8-5-15-2-1-9-23-15/h1-4,6-7,9,14H,5,8,10-12H2,(H,19,22)
• InChIKey: PECWYBXYKQLWHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3186714
• LogD (pH = 7.4): -0.21068723
• Log P: -0.20906761
• 摩尔折射率: 84.284 cm^3
• 极化性: 32.33134 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.26
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6