N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 548388
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2cnccc2)cocc1
• Canonical SMILES: O=C(c1cocc1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C16H19N3O3/c20-16(14-3-7-22-12-14)18-11-15(13-2-1-4-17-10-13)19-5-8-21-9-6-19/h1-4,7,10,12,15H,5-6,8-9,11H2,(H,18,20)
• InChIKey: WUABFRGTGCJEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]furan-3-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.0172825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3473002
• LogD (pH = 7.4): 0.55118936
• Log P: 0.55451953
• 摩尔折射率: 81.766 cm^3
• 极化性: 31.282682 Å^3
• 极化表面积: 67.6 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: -0.63
• LOG S: -0.87
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5