{4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 791978
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C15H18N4O3/c20-8-11-7-19(5-6-22-9-11)15(21)13-3-1-12(2-4-13)14-16-10-17-18-14/h1-4,10-11,20H,5-9H2,(H,16,17,18)
• InChIKey: ANKSWQHEJRPVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 9.440329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24556467
• LogD (pH = 7.4): 0.24178874
• Log P: 0.24565591
• 摩尔折射率: 93.1266 cm^3
• 极化性: 31.023012 Å^3
• 极化表面积: 91.34 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: 2
• Log P: -0.72
• LOG S: -2.1
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3