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

• ChemBase编号: 623159
• 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)NCC(N1CCCC1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC(N1CCCC1)C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-16(24-10-6-7-11-24)13-21-20(25)19-12-18(26-22-19)15-23(2)14-17-8-4-3-5-9-17/h3-5,8-9,12,16H,6-7,10-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: GTDUAGYWYLZYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.19829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0333972
• LogD (pH = 7.4): 1.1270038
• Log P: 2.224846
• 摩尔折射率: 104.1148 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8