1-[2-(dimethylamino)ethyl]-N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 695648
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H26N4O4/c1-19(2)7-8-21-11-12(9-15(21)22)16(23)18-10-13-5-6-14(25-13)17(24)20(3)4/h5-6,12H,7-11H2,1-4H3,(H,18,23)
• InChIKey: CCKZOXFJFZTTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-2-furyl}methyl)-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.577843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.393865
• LogD (pH = 7.4): -2.6385517
• Log P: -1.5391899
• 摩尔折射率: 93.7313 cm^3
• 极化性: 35.420216 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.62
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7