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

• ChemBase编号: 435924
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC(=O)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-22(11-13-5-3-2-4-6-13)12-15-9-16(21-25-15)18(24)19-10-17(23)20-14-7-8-14/h2-6,9,14H,7-8,10-12H2,1H3,(H,19,24)(H,20,23)
• InChIKey: YLQXRBLDJZMCAY-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-cyclopropylacetamide
• IUPAC传统名: 2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]-N-cyclopropylacetamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(cyclopropylamino)-2-oxoethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.161275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82023275
• LogD (pH = 7.4): 0.58149767
• Log P: 0.7441102
• 摩尔折射率: 94.1506 cm^3
• 极化性: 35.509632 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: -0.09
• LOG S: -2.93
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8