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

• ChemBase编号: 426351
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NC1CCCCCC1
• InChI: InChI=1S/C23H32N4O2/c28-23(24-20-10-6-1-2-7-11-20)21-18-29-22(25-21)17-27-14-12-26(13-15-27)16-19-8-4-3-5-9-19/h3-5,8-9,18,20H,1-2,6-7,10-17H2,(H,24,28)
• InChIKey: ZKDVGBFCQKSKSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0808374
• LogD (pH = 7.4): 2.7682524
• Log P: 3.205299
• 摩尔折射率: 114.5181 cm^3
• 极化性: 44.27262 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.11
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6