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

• ChemBase编号: 616297
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(oc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C(c1nocc1)C
• InChI: InChI=1S/C22H27N5O3/c1-17(19-8-13-30-24-19)25(2)22(28)20-16-29-21(23-20)15-27-11-9-26(10-12-27)14-18-6-4-3-5-7-18/h3-8,13,16-17H,9-12,14-15H2,1-2H3
• InChIKey: MKJWHIQBVQPVPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19988121
• LogD (pH = 7.4): 1.4874744
• Log P: 1.9243906
• 摩尔折射率: 113.8259 cm^3
• 极化性: 43.22728 Å^3
• 极化表面积: 78.85 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: 1.19
• LOG S: -0.76
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 7