4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 481063
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C14H16N4O3/c19-12-8-17(6-7-21-10-12)14(20)13-9-18(16-15-13)11-4-2-1-3-5-11/h1-5,9,12,19H,6-8,10H2
• InChIKey: FTDZQMIVUCSSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1-phenyl-1,2,3-triazole-4-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.0782995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51319575
• LogD (pH = 7.4): 0.51319575
• Log P: 0.5131958
• 摩尔折射率: 76.3135 cm^3
• 极化性: 29.1987 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.61
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2