dimethyl({[3-({methyl[3-(methylsulfanyl)propyl]amino}methyl)phenyl]methyl})amine

• ChemBase编号: 706350
• 分子式: C15H26N2S
• 平均质量: 266.44534
• 单一同位素质量: 266.18166984
• SMILES: c1(CN(C)C)cc(CN(CCCSC)C)ccc1
• Canonical SMILES: CSCCCN(Cc1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C15H26N2S/c1-16(2)12-14-7-5-8-15(11-14)13-17(3)9-6-10-18-4/h5,7-8,11H,6,9-10,12-13H2,1-4H3
• InChIKey: CYJRYEBDDRKYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[3-({methyl[3-(methylsulfanyl)propyl]amino}methyl)phenyl]methyl})amine
• IUPAC传统名: dimethyl({[3-({methyl[3-(methylsulfanyl)propyl]amino}methyl)phenyl]methyl})amine
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-N-methyl-3-(methylthio)propan-1-amine

理论计算性质

JChem

• Log P: 2.8642757
• 摩尔折射率: 84.9807 cm^3
• 极化性: 33.07266 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.4582808
• LogD (pH = 7.4): -0.25656366

Provided by Chembridge

• Log P: 2.86
• LOG S: -2.58
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 2
• 质子供体: 0