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

• ChemBase编号: 386379
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C17H21N3O3/c21-17(18-7-4-8-20-9-11-22-12-10-20)15-13-19-23-16(15)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,18,21)
• InChIKey: SNRSZPTWGGSHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-(3-morpholin-4-ylpropyl)-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.864596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54970974
• LogD (pH = 7.4): 0.7261582
• Log P: 0.83943784
• 摩尔折射率: 88.4478 cm^3
• 极化性: 34.486927 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.94
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6