3-[(4-acetylmorpholin-2-yl)methyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 662930
• 分子式: C15H17ClF3N3O3
• 平均质量: 379.7619896
• 单一同位素质量: 379.09105376
• SMILES: c1(C(F)(F)F)c(NC(=O)NCC2CN(C(=O)C)CCO2)ccc(c1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C(F)(F)F)Cl)NCC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C15H17ClF3N3O3/c1-9(23)22-4-5-25-11(8-22)7-20-14(24)21-13-3-2-10(16)6-12(13)15(17,18)19/h2-3,6,11H,4-5,7-8H2,1H3,(H2,20,21,24)
• InChIKey: PMQDEBKONMNTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetylmorpholin-2-yl)methyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(4-acetylmorpholin-2-yl)methyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]urea
• 别名: N-[(4-acetylmorpholin-2-yl)methyl]-N'-[4-chloro-2-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.25853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6697853
• LogD (pH = 7.4): 1.6697797
• Log P: 1.6697854
• 摩尔折射率: 86.3079 cm^3
• 极化性: 31.829208 Å^3
• 极化表面积: 70.67 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: 3.1
• LOG S: -4.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4