1-[2-(morpholin-4-yl)ethyl]-3-[6-(trifluoromethyl)pyridin-3-yl]urea

• ChemBase编号: 411531
• 分子式: C13H17F3N4O2
• 平均质量: 318.2948896
• 单一同位素质量: 318.13036046
• SMILES: C(c1ncc(NC(=O)NCCN2CCOCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(nc1)C(F)(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C13H17F3N4O2/c14-13(15,16)11-2-1-10(9-18-11)19-12(21)17-3-4-20-5-7-22-8-6-20/h1-2,9H,3-8H2,(H2,17,19,21)
• InChIKey: PBCOKGSCHMWSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-3-[6-(trifluoromethyl)pyridin-3-yl]urea
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-3-[6-(trifluoromethyl)pyridin-3-yl]urea
• 别名: N-(2-morpholin-4-ylethyl)-N'-[6-(trifluoromethyl)pyridin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.150067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22155589
• LogD (pH = 7.4): 0.92423385
• Log P: 0.94725716
• 摩尔折射率: 75.0328 cm^3
• 极化性: 27.414022 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.65
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5