7-chloro-4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 542762
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: c12CN(Cc3cnc(nc3)SCC)CCOc1ccc(c2)Cl
• Canonical SMILES: CCSc1ncc(cn1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H18ClN3OS/c1-2-22-16-18-8-12(9-19-16)10-20-5-6-21-15-4-3-14(17)7-13(15)11-20/h3-4,7-9H,2,5-6,10-11H2,1H3
• InChIKey: QGICDNGIYLOGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(ethylthio)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2520773
• LogD (pH = 7.4): 3.545117
• Log P: 3.550487
• 摩尔折射率: 92.6793 cm^3
• 极化性: 35.58508 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.33
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4