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

• ChemBase编号: 638603
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(C(CC)C)C
• Canonical SMILES: CCC(N(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-4-19(2)25(3)23(28)21-18-29-22(24-21)17-27-15-13-26(14-16-27)12-8-11-20-9-6-5-7-10-20/h5-11,18-19H,4,12-17H2,1-3H3/b11-8+
• InChIKey: NMNVTSVTUXDJIP-DHZHZOJOSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4426177
• LogD (pH = 7.4): 2.8991947
• Log P: 3.090957
• 摩尔折射率: 117.8096 cm^3
• 极化性: 44.83784 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.21
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8