N-[3-(4-fluorophenyl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 748710
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCCc1ccc(F)cc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c19-15-5-3-14(4-6-15)2-1-7-20-18(23)17-12-16(25-21-17)13-22-8-10-24-11-9-22/h3-6,12H,1-2,7-11,13H2,(H,20,23)
• InChIKey: XDRPZIYODJHJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[3-(4-fluorophenyl)propyl]-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.216884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8703512
• LogD (pH = 7.4): 2.0386255
• Log P: 2.0412602
• 摩尔折射率: 92.7828 cm^3
• 极化性: 34.69051 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.34
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7