1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea

• ChemBase编号: 543161
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)NCc2nocc2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NCc1ccon1
• InChI: InChI=1S/C16H17ClN4O4/c17-13-2-1-11(15(22)21-4-7-24-8-5-21)9-14(13)19-16(23)18-10-12-3-6-25-20-12/h1-3,6,9H,4-5,7-8,10H2,(H2,18,19,23)
• InChIKey: FWAWMBGJMPEJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
• IUPAC传统名: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-(isoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.003606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9551135
• LogD (pH = 7.4): 0.9551035
• Log P: 0.95511377
• 摩尔折射率: 92.7779 cm^3
• 极化性: 34.136166 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.7
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4