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

• ChemBase编号: 767546
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1(CCC1)CC
• Canonical SMILES: CCC1(CCC1)CNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-3-20(10-7-11-20)15-21-19(24)18-12-17(25-22-18)14-23(2)13-16-8-5-4-6-9-16/h4-6,8-9,12H,3,7,10-11,13-15H2,1-2H3,(H,21,24)
• InChIKey: PYTWUEVCFKEKNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.210287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.867018
• LogD (pH = 7.4): 3.268873
• Log P: 3.4315443
• 摩尔折射率: 99.678 cm^3
• 极化性: 37.953735 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8