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

• ChemBase编号: 670017
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCC1COCCO1
• InChI: InChI=1S/C21H28N4O4/c26-21(22-12-18-15-27-10-11-28-18)19-16-29-20(23-19)14-25-8-6-24(7-9-25)13-17-4-2-1-3-5-17/h1-5,16,18H,6-15H2,(H,22,26)
• InChIKey: CZDGNCYRHLIPPB-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)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3687199
• LogD (pH = 7.4): 0.31869638
• Log P: 0.7557509
• 摩尔折射率: 108.6911 cm^3
• 极化性: 42.002808 Å^3
• 极化表面积: 80.07 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: 1
• Log P: 1.39
• LOG S: -1.24
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 7