N-(prop-2-en-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carboxamide

• ChemBase编号: 778696
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: N1(C(=O)NCC=C)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CCNC(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-6-20-15(22)21-7-8-23-14(11-21)10-12-4-3-5-13(9-12)16(17,18)19/h2-5,9,14H,1,6-8,10-11H2,(H,20,22)
• InChIKey: OTEVACSOJWGPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-(prop-2-en-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carboxamide
• 别名: N-allyl-2-[3-(trifluoromethyl)benzyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.554826
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7706935
• LogD (pH = 7.4): 2.7706933
• Log P: 2.7706935
• 摩尔折射率: 81.0814 cm^3
• 极化性: 30.075823 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4