2-(5-{[methyl(thian-4-yl)amino]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 818169
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: c1(oc(cc1)CN(C1CCSCC1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(C1CCSCC1)C
• InChI: InChI=1S/C18H20N2OS/c1-20(15-8-10-22-11-9-15)13-16-6-7-18(21-16)17-5-3-2-4-14(17)12-19/h2-7,15H,8-11,13H2,1H3
• InChIKey: VXBNIEHNMHXRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(thian-4-yl)amino]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[methyl(thian-4-yl)amino]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.07080406
• LogD (pH = 7.4): 1.3644359
• Log P: 3.2508721
• 摩尔折射率: 92.18 cm^3
• 极化性: 36.766632 Å^3
• 极化表面积: 40.17 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: 3.39
• LOG S: -3.63
• 极化表面积: 40.17 Å^2
• 可自由旋转的化学键: 4