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

• ChemBase编号: 780819
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)C)O
• InChI: InChI=1S/C22H30N4O3/c1-18(27)15-24(2)22(28)20-17-29-21(23-20)16-26-13-11-25(12-14-26)10-6-9-19-7-4-3-5-8-19/h3-9,17-18,27H,10-16H2,1-2H3/b9-6+
• InChIKey: DHRVZNFYMAAGNM-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12682451
• LogD (pH = 7.4): 1.3297586
• Log P: 1.5215245
• 摩尔折射率: 114.8293 cm^3
• 极化性: 43.615894 Å^3
• 极化表面积: 73.05 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: 1
• Log P: -0.38
• LOG S: -3.09
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 8