4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 741946
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N)OCC1)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-10-13(8-20-6-7-22-14(9-20)15(18)21)19-16(23-10)11-4-2-3-5-12(11)17/h2-5,14H,6-9H2,1H3,(H2,18,21)
• InChIKey: RJHMEXDENACERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.901372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9418705
• LogD (pH = 7.4): 1.4196283
• Log P: 1.4308786
• 摩尔折射率: 96.5706 cm^3
• 极化性: 34.01323 Å^3
• 极化表面积: 81.59 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: 1
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4