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

• ChemBase编号: 416282
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC1CC1)CC1OCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C25H34N4O3/c30-25(29(16-21-8-9-21)17-22-7-4-14-31-22)23-19-32-24(26-23)18-28-12-10-27(11-13-28)15-20-5-2-1-3-6-20/h1-3,5-6,19,21-22H,4,7-18H2
• InChIKey: YMLRFKPAUBVQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-(cyclopropylmethyl)-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): 0.26000935
• LogD (pH = 7.4): 1.947372
• Log P: 2.3843021
• 摩尔折射率: 123.9963 cm^3
• 极化性: 47.923363 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.41
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 9