N-(furan-3-ylmethyl)-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 755729
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(C(=O)N(Cc2cocc2)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1cocc1)C)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C17H19N3O3/c1-19(9-14-4-7-23-12-14)17(22)15-8-16(21)20(11-15)10-13-2-5-18-6-3-13/h2-7,12,15H,8-11H2,1H3
• InChIKey: SKXPIFALAPQSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(3-furylmethyl)-N-methyl-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07495622
• LogD (pH = 7.4): 0.033027977
• Log P: 0.034647588
• 摩尔折射率: 84.4378 cm^3
• 极化性: 32.329052 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.18
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5