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

• ChemBase编号: 558140
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1(C)CCN(C1)C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-20(9-10-23(2)15-20)14-21-19(25)18-11-17(26-22-18)13-24(3)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12-15H2,1-3H3,(H,21,25)
• InChIKey: DIWWEPNLBMQITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.209964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.651586
• LogD (pH = 7.4): 0.44050348
• Log P: 1.9605755
• 摩尔折射率: 104.0481 cm^3
• 极化性: 39.48104 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7