(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 681501
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(ncc(CN2CC(COCC2)CO)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCOCC(C1)CO
• InChI: InChI=1S/C14H23N3O2S/c1-2-5-20-14-15-6-12(7-16-14)8-17-3-4-19-11-13(9-17)10-18/h6-7,13,18H,2-5,8-11H2,1H3
• InChIKey: ZTMBBPZIUVDIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{[2-(propylthio)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.009161186
• LogD (pH = 7.4): 1.1392425
• Log P: 1.2188711
• 摩尔折射率: 83.2159 cm^3
• 极化性: 32.14204 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.52
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6