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

• ChemBase编号: 560644
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C23H32N4O3/c1-2-27(16-20-9-6-14-29-20)23(28)21-18-30-22(24-21)17-26-12-10-25(11-13-26)15-19-7-4-3-5-8-19/h3-5,7-8,18,20H,2,6,9-17H2,1H3
• InChIKey: DILBDQNJEBOPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-ethyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-ethyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-ethyl-N-(tetrahydro-2-furanylmethyl)-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): -0.16376254
• LogD (pH = 7.4): 1.5236009
• Log P: 1.9605329
• 摩尔折射率: 116.8029 cm^3
• 极化性: 44.96947 Å^3
• 极化表面积: 62.05 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: 0
• Log P: 2.11
• LOG S: -0.73
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7