3-butanamido-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 622507
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1=C(CC(O1)CNC(=O)c1cc(NC(=O)CCC)ccc1)CC
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C17H23N3O3/c1-3-6-16(21)19-14-8-5-7-12(9-14)17(22)18-11-15-10-13(4-2)20-23-15/h5,7-9,15H,3-4,6,10-11H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: HPZNJLSLVFXZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-butanamido-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 3-(butyrylamino)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.768604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4440486
• LogD (pH = 7.4): 2.4511259
• Log P: 2.4512172
• 摩尔折射率: 89.0912 cm^3
• 极化性: 33.480095 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.25
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 7