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

• ChemBase编号: 418367
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: c1(oc(cc1)c1cncnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(o1)c1cncnc1)N1CCOCC1
• InChI: InChI=1S/C13H13N3O3/c17-13(16-3-5-18-6-4-16)12-2-1-11(19-12)10-7-14-9-15-8-10/h1-2,7-9H,3-6H2
• InChIKey: KCMLKYKGFQZJTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24330528
• LogD (pH = 7.4): -0.24329951
• Log P: -0.24329944
• 摩尔折射率: 68.0732 cm^3
• 极化性: 26.554335 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -1.91
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2