4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzonitrile

• ChemBase编号: 442448
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: s1c(ccc1C)CN(Cc1ccc(C#N)cc1)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H20N2OS/c1-14-3-8-17(21-14)13-19(9-2-10-20)12-16-6-4-15(11-18)5-7-16/h3-8,20H,2,9-10,12-13H2,1H3
• InChIKey: XQCCWZHGMKSTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzonitrile
• IUPAC传统名: 4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzonitrile
• 别名: 4-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.933338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48872367
• LogD (pH = 7.4): 2.225438
• Log P: 3.423812
• 摩尔折射率: 88.0388 cm^3
• 极化性: 33.51226 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.28
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 7