1-(2-chloro-5-fluorophenyl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea

• ChemBase编号: 513029
• 分子式: C15H19ClFN3O3
• 平均质量: 343.7810632
• 单一同位素质量: 343.10989738
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)Nc1cc(ccc1Cl)F
• Canonical SMILES: O=C(Nc1cc(F)ccc1Cl)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C15H19ClFN3O3/c16-11-2-1-10(17)7-12(11)18-15(21)19-13-8-23-9-14(13)20-3-5-22-6-4-20/h1-2,7,13-14H,3-6,8-9H2,(H2,18,19,21)/t13-,14-/m0/s1
• InChIKey: BXRHRFIELCUWRI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-fluorophenyl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(2-chloro-5-fluorophenyl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• 别名: N-(2-chloro-5-fluorophenyl)-N'-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.878015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1791975
• LogD (pH = 7.4): 1.5417117
• Log P: 1.5490111
• 摩尔折射率: 85.0241 cm^3
• 极化性: 32.37662 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.59
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3