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

• ChemBase编号: 583772
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(C(=O)NCC(=O)N2CCCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC1)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H23N3O4/c20-15(19-3-1-2-4-19)10-17-16(21)13-9-14(23-12-13)11-18-5-7-22-8-6-18/h9,12H,1-8,10-11H2,(H,17,21)
• InChIKey: ZAYADFYBOCSQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-furamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.85653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9759333
• LogD (pH = 7.4): -0.6513065
• Log P: -0.6451046
• 摩尔折射率: 85.2824 cm^3
• 极化性: 32.326904 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.23
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5