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

• ChemBase编号: 585928
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1ncnc1)N1CCCCCC1
• InChI: InChI=1S/C19H21N5O3/c25-19(23-9-3-1-2-4-10-23)18-11-17(27-22-18)12-26-16-7-5-15(6-8-16)24-14-20-13-21-24/h5-8,11,13-14H,1-4,9-10,12H2
• InChIKey: IETFAFXGOLHOKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2025728
• LogD (pH = 7.4): 2.2026694
• Log P: 2.2026706
• 摩尔折射率: 101.2319 cm^3
• 极化性: 37.803905 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.66
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5