N2-cyclobutyl-N4-(4-fluorophenyl)morpholine-2,4-dicarboxamide

• ChemBase编号: 700572
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: C(=O)(N1CC(C(=O)NC2CCC2)OCC1)Nc1ccc(F)cc1
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)Nc1ccc(cc1)F)NC1CCC1
• InChI: InChI=1S/C16H20FN3O3/c17-11-4-6-13(7-5-11)19-16(22)20-8-9-23-14(10-20)15(21)18-12-2-1-3-12/h4-7,12,14H,1-3,8-10H2,(H,18,21)(H,19,22)
• InChIKey: XVYYWUBHEWKDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclobutyl-N4-(4-fluorophenyl)morpholine-2,4-dicarboxamide
• IUPAC传统名: N2-cyclobutyl-N4-(4-fluorophenyl)morpholine-2,4-dicarboxamide
• 别名: N~2~-cyclobutyl-N~4~-(4-fluorophenyl)-2,4-morpholinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.61083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2657706
• LogD (pH = 7.4): 1.2657703
• Log P: 1.2657706
• 摩尔折射率: 83.043 cm^3
• 极化性: 31.278465 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.88
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3