4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 856445
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C13H18N4O3S/c1-16-9-14-15-13(16)21-12-3-2-11(20-12)7-17-4-5-19-8-10(18)6-17/h2-3,9-10,18H,4-8H2,1H3
• InChIKey: MCKQZKQNDGQEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0686579
• LogD (pH = 7.4): 0.13932143
• Log P: 0.23309869
• 摩尔折射率: 81.507 cm^3
• 极化性: 30.783308 Å^3
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.29
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 4