2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]-N-(propan-2-yl)acetamide

• ChemBase编号: 455848
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC(=O)NC(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-13(2)20-17(23)10-19-18(24)16-9-15(25-21-16)12-22(3)11-14-7-5-4-6-8-14/h4-9,13H,10-12H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: NFBIAGSALGJMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]-N-isopropylacetamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(isopropylamino)-2-oxoethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.162312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51241434
• LogD (pH = 7.4): 0.88931614
• Log P: 1.0519286
• 摩尔折射率: 96.1068 cm^3
• 极化性: 36.229748 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 0.42
• LOG S: -2.07
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8