N-(2-hydroxyethyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 361731
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)C(C)C
• InChI: InChI=1S/C23H32N4O3/c1-19(2)27(15-16-28)23(29)21-18-30-22(24-21)17-26-13-11-25(12-14-26)10-6-9-20-7-4-3-5-8-20/h3-9,18-19,28H,10-17H2,1-2H3/b9-6+
• InChIKey: BMRIHANOONIPGK-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2300311
• LogD (pH = 7.4): 1.6865842
• Log P: 1.8783325
• 摩尔折射率: 119.5779 cm^3
• 极化性: 45.456398 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.75
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 8