3-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)benzonitrile

• ChemBase编号: 328664
• 分子式: C17H21N3S
• 平均质量: 299.43374
• 单一同位素质量: 299.14561869
• SMILES: c1(cscc1)CN(Cc1cc(C#N)ccc1)CCN(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C17H21N3S/c1-19(2)7-8-20(13-17-6-9-21-14-17)12-16-5-3-4-15(10-16)11-18/h3-6,9-10,14H,7-8,12-13H2,1-2H3
• InChIKey: CRKZDIHHIUCELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)benzonitrile
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)benzonitrile
• 别名: 3-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.027632313
• LogD (pH = 7.4): 1.540516
• Log P: 3.2942984
• 摩尔折射率: 90.0598 cm^3
• 极化性: 34.511467 Å^3
• 极化表面积: 30.27 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: 0
• Log P: 3.23
• LOG S: -3.4
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 7