1-(6-hydroxy-1,4-oxazepan-4-yl)-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one

• ChemBase编号: 349581
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: o1c(nnc1SCCC(=O)N1CC(O)COCC1)c1ccncc1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C15H18N4O4S/c20-12-9-19(6-7-22-10-12)13(21)3-8-24-15-18-17-14(23-15)11-1-4-16-5-2-11/h1-2,4-5,12,20H,3,6-10H2
• InChIKey: NNZILFQECQSFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• 别名: 4-{3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52333575
• LogD (pH = 7.4): -0.52296215
• Log P: -0.52295727
• 摩尔折射率: 99.6463 cm^3
• 极化性: 34.515476 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.27
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5