5-(morpholin-4-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]furan-3-carboxamide

• ChemBase编号: 543054
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC(NC(=O)c1coc(c1)CN1CCOCC1)Cc1cnccn1
• InChI: InChI=1S/C17H22N4O3/c1-13(8-15-10-18-2-3-19-15)20-17(22)14-9-16(24-12-14)11-21-4-6-23-7-5-21/h2-3,9-10,12-13H,4-8,11H2,1H3,(H,20,22)
• InChIKey: WXWBHXLBYKKRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]furan-3-carboxamide
• 别名: N-[1-methyl-2-(2-pyrazinyl)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.034719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47613066
• LogD (pH = 7.4): -0.15131396
• Log P: -0.14510696
• 摩尔折射率: 88.936 cm^3
• 极化性: 34.083336 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.11
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6