5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 366687
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C24H33N3O3/c1-2-27(18-21-9-6-14-29-21)24(28)23-16-22(30-25-23)17-26-12-10-20(11-13-26)15-19-7-4-3-5-8-19/h3-5,7-8,16,20-21H,2,6,9-15,17-18H2,1H3
• InChIKey: CYSXQNYTOKBZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3078936
• LogD (pH = 7.4): 2.9748282
• Log P: 3.3741868
• 摩尔折射率: 118.8099 cm^3
• 极化性: 45.212883 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8