3-[2-(morpholin-4-ylmethyl)phenyl]thiophene-2-carbonitrile

• ChemBase编号: 745028
• 分子式: C16H16N2OS
• 平均质量: 284.37604
• 单一同位素质量: 284.09833414
• SMILES: c1(c(C#N)scc1)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: N#Cc1sccc1c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C16H16N2OS/c17-11-16-15(5-10-20-16)14-4-2-1-3-13(14)12-18-6-8-19-9-7-18/h1-5,10H,6-9,12H2
• InChIKey: SSJWHQNYZPXOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-ylmethyl)phenyl]thiophene-2-carbonitrile
• IUPAC传统名: 3-[2-(morpholin-4-ylmethyl)phenyl]thiophene-2-carbonitrile
• 别名: 3-[2-(4-morpholinylmethyl)phenyl]-2-thiophenecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.020719
• LogD (pH = 7.4): 3.0541544
• Log P: 3.112345
• 摩尔折射率: 81.4229 cm^3
• 极化性: 32.48379 Å^3
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.8
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 3