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

• ChemBase编号: 563306
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c22-15(10-14-4-2-1-3-5-14)12-19-18(23)17-11-16(25-20-17)13-21-6-8-24-9-7-21/h1-5,11,15,22H,6-10,12-13H2,(H,19,23)
• InChIKey: ZCXIYSWLCUGFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.184696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65275913
• LogD (pH = 7.4): 0.82101977
• Log P: 0.8236547
• 摩尔折射率: 93.9279 cm^3
• 极化性: 35.623505 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.39
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7