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

• ChemBase编号: 645330
• 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)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1ncnc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C25H25N5O3/c31-25(29-13-4-7-20(12-14-29)19-5-2-1-3-6-19)24-15-23(33-28-24)16-32-22-10-8-21(9-11-22)30-18-26-17-27-30/h1-3,5-6,8-11,15,17-18,20H,4,7,12-14,16H2
• InChIKey: TTZRSSFVDDZLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}azepane
• IUPAC传统名: 4-phenyl-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}azepane
• 别名: 4-phenyl-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): 3.623396
• LogD (pH = 7.4): 3.6234925
• Log P: 3.6234937
• 摩尔折射率: 125.8755 cm^3
• 极化性: 47.36967 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.46
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6