4-(1-{[4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 326231
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(CC(N2CCOCC2)C1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H22N2OS/c1-19-15-4-2-13(3-5-15)10-16-11-14(12-16)17-6-8-18-9-7-17/h2-5,14H,6-12H2,1H3
• InChIKey: OZCIJJHJBQCWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[4-(methylthio)benzyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5227669
• LogD (pH = 7.4): 2.0162055
• Log P: 2.231246
• 摩尔折射率: 82.1544 cm^3
• 极化性: 32.23952 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -0.8
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4