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

• ChemBase编号: 356944
• 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)NC(c1ccc(cc1)O)CC
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c1-2-16(13-3-5-14(22)6-4-13)19-18(23)17-11-15(25-20-17)12-21-7-9-24-10-8-21/h3-6,11,16,22H,2,7-10,12H2,1H3,(H,19,23)
• InChIKey: SYMDUANKOSADQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-hydroxyphenyl)propyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.484874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.629968
• LogD (pH = 7.4): 1.7946973
• Log P: 1.8008605
• 摩尔折射率: 94.1341 cm^3
• 极化性: 35.605602 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.37
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6