4-(2-methoxyethoxy)-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase编号: 837319
• 分子式: C21H25N5O5
• 平均质量: 427.4537
• 单一同位素质量: 427.18556893
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C21H25N5O5/c1-28-10-11-29-18-6-8-25(9-7-18)21(27)20-12-19(31-24-20)13-30-17-4-2-16(3-5-17)26-15-22-14-23-26/h2-5,12,14-15,18H,6-11,13H2,1H3
• InChIKey: ITDHKECQCKSWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethoxy)-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC传统名: 4-(2-methoxyethoxy)-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• 别名: 4-(2-methoxyethoxy)-1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8218486
• LogD (pH = 7.4): 0.8219452
• Log P: 0.8219464
• 摩尔折射率: 114.0079 cm^3
• 极化性: 42.918568 Å^3
• 极化表面积: 104.74 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: 9
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.22
• 极化表面积: 104.74 Å^2
• 可自由旋转的化学键: 8