4-[(2-fluoro-5-methoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 494773
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: C1(C(=O)N)CN(Cc2c(ccc(c2)OC)F)CCO1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOC(C1)C(=O)N)F
• InChI: InChI=1S/C13H17FN2O3/c1-18-10-2-3-11(14)9(6-10)7-16-4-5-19-12(8-16)13(15)17/h2-3,6,12H,4-5,7-8H2,1H3,(H2,15,17)
• InChIKey: RIOHIRDBVJXIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-5-methoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(2-fluoro-5-methoxyphenyl)methyl]morpholine-2-carboxamide
• 别名: 4-(2-fluoro-5-methoxybenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.557361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12335279
• LogD (pH = 7.4): 0.5546501
• Log P: 0.56416976
• 摩尔折射率: 68.0069 cm^3
• 极化性: 26.319542 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 0.03
• LOG S: -2.49
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4