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

• ChemBase编号: 667808
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCN1CCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCN1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-22(14-16-7-3-2-4-8-16)15-17-13-18(21-25-17)19(24)20-9-12-23-10-5-6-11-23/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3,(H,20,24)
• InChIKey: LAXVMSZOKRYOMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.201564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2121093
• LogD (pH = 7.4): 0.94093484
• Log P: 1.8082709
• 摩尔折射率: 99.696 cm^3
• 极化性: 37.6401 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: 0.66
• LOG S: -2.26
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8