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

• ChemBase编号: 585720
• 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)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C23H32N4O2/c1-2-10-27(16-20-8-9-20)23(28)21-18-29-22(24-21)17-26-13-11-25(12-14-26)15-19-6-4-3-5-7-19/h3-7,18,20H,2,8-17H2,1H3
• InChIKey: BWMSUXSXVYUSKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7207386
• LogD (pH = 7.4): 2.4081054
• Log P: 2.8450434
• 摩尔折射率: 115.0142 cm^3
• 极化性: 44.272495 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.08
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7