1-(4-chloro-3-fluorophenyl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase编号: 397727
• 分子式: C15H21ClFN3O2
• 平均质量: 329.7975432
• 单一同位素质量: 329.13063283
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)F)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)Cl)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C15H21ClFN3O2/c1-20(2)15(5-7-22-8-6-15)10-18-14(21)19-11-3-4-12(16)13(17)9-11/h3-4,9H,5-8,10H2,1-2H3,(H2,18,19,21)
• InChIKey: UUMZBRYGBLHGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-fluorophenyl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC传统名: 1-(4-chloro-3-fluorophenyl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• 别名: N-(4-chloro-3-fluorophenyl)-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.072381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4985372
• LogD (pH = 7.4): 0.04312893
• Log P: 1.7514327
• 摩尔折射率: 85.8998 cm^3
• 极化性: 32.355633 Å^3
• 极化表面积: 53.6 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: 2.95
• LOG S: -4.12
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4