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

• ChemBase编号: 535531
• 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)NCC1CN(CCC1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1CCCN(C1)C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23-10-6-9-17(14-23)12-21-20(25)19-11-18(26-22-19)15-24(2)13-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-15H2,1-2H3,(H,21,25)
• InChIKey: WKBFAPKRNBRJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7247841
• LogD (pH = 7.4): 0.3545554
• Log P: 1.9127926
• 摩尔折射率: 104.3062 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: 1.93
• LOG S: -2.24
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7