4-{1-[4-(3-methylthiophen-2-yl)phenyl]ethyl}morpholine

• ChemBase编号: 603117
• 分子式: C17H21NOS
• 平均质量: 287.41974
• 单一同位素质量: 287.1343853
• SMILES: c1(c(ccs1)C)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1sccc1C)N1CCOCC1
• InChI: InChI=1S/C17H21NOS/c1-13-7-12-20-17(13)16-5-3-15(4-6-16)14(2)18-8-10-19-11-9-18/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: KYWCWRYJLWQCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(3-methylthiophen-2-yl)phenyl]ethyl}morpholine
• IUPAC传统名: 4-{1-[4-(3-methylthiophen-2-yl)phenyl]ethyl}morpholine
• 别名: 4-{1-[4-(3-methyl-2-thienyl)phenyl]ethyl}morpholine

理论计算性质

JChem

• LogD (pH = 7.4): 3.7059104
• Log P: 4.050512
• 摩尔折射率: 85.1613 cm^3
• 极化性: 34.260975 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0755358

Provided by Chembridge

• Log P: 4.14
• LOG S: -3.83
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0