3-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 379183
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(10-18(24)20-2)23(4)19(25)17-11-16(26-21-17)13-22(3)12-15-8-6-5-7-9-15/h5-9,11,14H,10,12-13H2,1-4H3,(H,20,24)
• InChIKey: ALGAVOQNOLHUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]-N-methylbutanamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.938585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40775743
• LogD (pH = 7.4): 0.99345607
• Log P: 1.1558095
• 摩尔折射率: 100.9543 cm^3
• 极化性: 38.066383 Å^3
• 极化表面积: 78.68 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: -0.69
• LOG S: -2.53
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 8