N-benzyl-N-(cyclobutylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 404311
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCC1)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C25H25N5O3/c31-25(29(15-20-7-4-8-20)14-19-5-2-1-3-6-19)24-13-23(33-28-24)16-32-22-11-9-21(10-12-22)30-18-26-17-27-30/h1-3,5-6,9-13,17-18,20H,4,7-8,14-16H2
• InChIKey: ULHLEKRARMWRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8572571
• LogD (pH = 7.4): 3.8573537
• Log P: 3.8573549
• 摩尔折射率: 125.6445 cm^3
• 极化性: 47.367924 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.35
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9