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

• ChemBase编号: 536986
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H27N5O2S/c1-16(20-15-30-17(2)24-20)23-22(28)19-14-29-21(25-19)13-27-10-8-26(9-11-27)12-18-6-4-3-5-7-18/h3-7,14-16H,8-13H2,1-2H3,(H,23,28)
• InChIKey: LRHVXXHTKHZYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.178049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.007258945
• LogD (pH = 7.4): 1.6809882
• Log P: 2.1180265
• 摩尔折射率: 117.1363 cm^3
• 极化性: 44.93543 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.13
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7