5-(morpholin-4-ylmethyl)-N-(2-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 822612
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-14(15-5-3-2-4-6-15)12-19-18(22)17-11-16(24-20-17)13-21-7-9-23-10-8-21/h2-6,11,14H,7-10,12-13H2,1H3,(H,19,22)
• InChIKey: LGWXWTGNFZXBRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.20974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6480565
• LogD (pH = 7.4): 1.8163277
• Log P: 1.8189625
• 摩尔折射率: 92.437 cm^3
• 极化性: 34.97798 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: 1.89
• LOG S: -2.77
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6