N-[(4-phenylmorpholin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 774189
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)CCC)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-2-6-15-11-17(20-24-15)18(22)19-12-16-13-21(9-10-23-16)14-7-4-3-5-8-14/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,19,22)
• InChIKey: KQWQUXRPBLQPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenylmorpholin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-phenylmorpholin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(4-phenyl-2-morpholinyl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.381801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7156014
• LogD (pH = 7.4): 2.7156372
• Log P: 2.7156417
• 摩尔折射率: 92.6401 cm^3
• 极化性: 34.52829 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6