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

• ChemBase编号: 634388
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C22H30N4O4/c1-24(14-19-16-28-11-12-29-19)22(27)20-17-30-21(23-20)15-26-9-7-25(8-10-26)13-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3
• InChIKey: GFLPEHDPRPSENP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1448886
• LogD (pH = 7.4): 0.54248166
• Log P: 0.979427
• 摩尔折射率: 113.5878 cm^3
• 极化性: 43.8389 Å^3
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.67
• LOG S: 0.77
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 7