4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-1,4-oxazepane

• ChemBase编号: 734927
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(ncc(CN2CC(OCCC2)C)cn1)SCc1ccccc1
• Canonical SMILES: CC1OCCCN(C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-15-12-21(8-5-9-22-15)13-17-10-19-18(20-11-17)23-14-16-6-3-2-4-7-16/h2-4,6-7,10-11,15H,5,8-9,12-14H2,1H3
• InChIKey: UNJSLMWJQOAHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-1,4-oxazepane
• IUPAC传统名: 4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-1,4-oxazepane
• 别名: 4-{[2-(benzylthio)pyrimidin-5-yl]methyl}-2-methyl-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5939852
• LogD (pH = 7.4): 3.0081513
• Log P: 3.1768649
• 摩尔折射率: 96.9904 cm^3
• 极化性: 37.43406 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.58
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5