N-{2-[3-(trifluoromethyl)phenyl]ethyl}morpholine-2-carboxamide

• ChemBase编号: 654511
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(c1cc(CCNC(=O)C2OCCNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CNCCO1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)11-3-1-2-10(8-11)4-5-19-13(20)12-9-18-6-7-21-12/h1-3,8,12,18H,4-7,9H2,(H,19,20)
• InChIKey: KNFQIOXPYCIDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}morpholine-2-carboxamide
• IUPAC传统名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}morpholine-2-carboxamide
• 别名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}morpholine-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.93
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.60739064
• LogD (pH = 7.4): 1.0890845
• Log P: 1.5862769
• 摩尔折射率: 71.658 cm^3
• 极化性: 27.059097 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.496971
• 质子受体: 3