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

• ChemBase编号: 743528
• 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)NCC1N(C)CCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1CCCCN1C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23(14-16-8-4-3-5-9-16)15-18-12-19(22-26-18)20(25)21-13-17-10-6-7-11-24(17)2/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: SYDWBGXOPVBTIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.19813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6036792
• LogD (pH = 7.4): 1.5342326
• Log P: 2.3126066
• 摩尔折射率: 103.9672 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: 2.72
• LOG S: -2.19
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7