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

• ChemBase编号: 553974
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC(C(=O)NCC)CC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-21-19(25)16-9-10-24(13-16)20(26)18-11-17(27-22-18)14-23(2)12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-14H2,1-2H3,(H,21,25)
• InChIKey: YTEGOVARTZEHDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.760537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39806128
• LogD (pH = 7.4): 1.0031456
• Log P: 1.1654959
• 摩尔折射率: 104.127 cm^3
• 极化性: 39.181545 Å^3
• 极化表面积: 78.68 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: -0.71
• LOG S: -2.6
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7