{4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 524718
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C15H18N4O3/c20-8-12-7-18(5-6-22-9-12)15(21)13-3-1-2-4-14(13)19-11-16-10-17-19/h1-4,10-12,20H,5-9H2
• InChIKey: UTFBAIHBISBTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.184376
• LogD (pH = 7.4): -0.18428074
• Log P: -0.18427952
• 摩尔折射率: 82.3898 cm^3
• 极化性: 31.02188 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.41
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3