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

• ChemBase编号: 498197
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(CC(N2CCOCC2)C1)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1CC(C1)N1CCOCC1)C
• InChI: InChI=1S/C16H26N2OS/c1-13(2)9-15-3-4-16(20-15)12-17-10-14(11-17)18-5-7-19-8-6-18/h3-4,13-14H,5-12H2,1-2H3
• InChIKey: NNFFNCISJSRQPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[(5-isobutyl-2-thienyl)methyl]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): 1.1725655
• LogD (pH = 7.4): 2.8730872
• Log P: 3.3379273
• 摩尔折射率: 85.0153 cm^3
• 极化性: 33.281616 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.83
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5