N-{2-[2-(4-chlorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}morpholine-4-carboxamide

• ChemBase编号: 518074
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1([nH]c(=O)cc(n1)CCNC(=O)N1CCOCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(N1CCOCC1)NCCc1nc([nH]c(=O)c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-13-3-1-12(2-4-13)16-20-14(11-15(23)21-16)5-6-19-17(24)22-7-9-25-10-8-22/h1-4,11H,5-10H2,(H,19,24)(H,20,21,23)
• InChIKey: ZTSCNFAXVUICAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(4-chlorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}morpholine-4-carboxamide
• IUPAC传统名: N-{2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-4-yl]ethyl}morpholine-4-carboxamide
• 别名: N-{2-[2-(4-chlorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.821661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77134025
• LogD (pH = 7.4): 0.7572557
• Log P: 0.7715286
• 摩尔折射率: 95.6991 cm^3
• 极化性: 35.788 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.77
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4