5-{[benzyl(methyl)amino]methyl}-N-cyclopentyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 555721
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-21(12-14-7-3-2-4-8-14)13-16-11-17(20-23-16)18(22)19-15-9-5-6-10-15/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3,(H,19,22)
• InChIKey: SSFJSUNCGPSGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-cyclopentyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-cyclopentyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-cyclopentyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.337658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1740876
• LogD (pH = 7.4): 2.5758882
• Log P: 2.7385309
• 摩尔折射率: 90.5491 cm^3
• 极化性: 34.271793 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.34
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6