1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 749713
• 分子式: C14H15ClF3N3O3
• 平均质量: 365.7354096
• 单一同位素质量: 365.0754037
• SMILES: c1(C(F)(F)F)c(NC(=O)NCCN2C(=O)OCCC2)ccc(c1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C(F)(F)F)Cl)NCCN1CCCOC1=O
• InChI: InChI=1S/C14H15ClF3N3O3/c15-9-2-3-11(10(8-9)14(16,17)18)20-12(22)19-4-6-21-5-1-7-24-13(21)23/h2-3,8H,1,4-7H2,(H2,19,20,22)
• InChIKey: VYDUXCVRUUXYDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.264817
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3362446
• LogD (pH = 7.4): 2.336239
• Log P: 2.3362446
• 摩尔折射率: 82.0832 cm^3
• 极化性: 30.032286 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5