N-[2-(4-fluorophenyl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 616008
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: C(=O)(C1OCCNC1)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(C1OCCNC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C13H17FN2O2/c14-11-3-1-10(2-4-11)5-6-16-13(17)12-9-15-7-8-18-12/h1-4,12,15H,5-9H2,(H,16,17)
• InChIKey: DKXMPFCPCKSSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]morpholine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.42648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3425373
• LogD (pH = 7.4): 0.3539383
• Log P: 0.85113037
• 摩尔折射率: 65.9007 cm^3
• 极化性: 25.604834 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.43
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4