2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 433513
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c29-21-8-6-19(7-9-21)10-11-25-24(30)22-18-31-23(26-22)17-28-14-12-27(13-15-28)16-20-4-2-1-3-5-20/h1-9,18,29H,10-17H2,(H,25,30)
• InChIKey: QMRRQLDOPFCPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.509684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54671156
• LogD (pH = 7.4): 2.230803
• Log P: 2.535036
• 摩尔折射率: 120.2514 cm^3
• 极化性: 45.9915 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.26
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 8