N-benzyl-N-(cyclobutylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 335856
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C23H25N3O3/c1-17-10-11-20(13-24-17)28-16-21-12-22(25-29-21)23(27)26(15-19-8-5-9-19)14-18-6-3-2-4-7-18/h2-4,6-7,10-13,19H,5,8-9,14-16H2,1H3
• InChIKey: ALTXPCRAJCDNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1630416
• LogD (pH = 7.4): 3.368317
• Log P: 3.3717537
• 摩尔折射率: 110.5433 cm^3
• 极化性: 42.044724 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 4.01
• LOG S: -5.09
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8