4-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 771273
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(CC(N2CCOCC2)C1)Cc1sc(cc1)C1OCCC1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H24N2O2S/c1-2-15(20-7-1)16-4-3-14(21-16)12-17-10-13(11-17)18-5-8-19-9-6-18/h3-4,13,15H,1-2,5-12H2
• InChIKey: RVSKDCKRPZPEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-(1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}azetidin-3-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22780341
• LogD (pH = 7.4): 1.7521853
• Log P: 1.9896909
• 摩尔折射率: 84.8478 cm^3
• 极化性: 33.331318 Å^3
• 极化表面积: 24.94 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: -0.16
• LOG S: -0.3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4