4-[5-(3-fluoropyridin-4-yl)furan-2-carbonyl]morpholine

• ChemBase编号: 839670
• 分子式: C14H13FN2O3
• 平均质量: 276.2630232
• 单一同位素质量: 276.09102051
• SMILES: c1(oc(c2c(F)cncc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccncc1F)N1CCOCC1
• InChI: InChI=1S/C14H13FN2O3/c15-11-9-16-4-3-10(11)12-1-2-13(20-12)14(18)17-5-7-19-8-6-17/h1-4,9H,5-8H2
• InChIKey: AMMOHMJNIPZBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-fluoropyridin-4-yl)furan-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3-fluoropyridin-4-yl)furan-2-carbonyl]morpholine
• 别名: 4-[5-(3-fluoropyridin-4-yl)-2-furoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6051497
• LogD (pH = 7.4): 0.6052393
• Log P: 0.6052404
• 摩尔折射率: 69.4684 cm^3
• 极化性: 27.132622 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.97
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2