N-benzyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase编号: 634094
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CN1C(=O)CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H20FN3O3/c21-17-8-6-16(7-9-17)13-23(12-15-4-2-1-3-5-15)19(26)14-24-18(25)10-11-22-20(24)27/h1-9H,10-14H2,(H,22,27)
• InChIKey: QMWWBANHUCKIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC传统名: N-benzyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
• 别名: N-benzyl-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(4-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.136091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7205093
• LogD (pH = 7.4): 1.7205086
• Log P: 1.7205093
• 摩尔折射率: 97.784 cm^3
• 极化性: 37.246975 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6