dimethyl({1-[4-({methyl[2-(methylsulfanyl)ethyl]amino}methyl)phenyl]ethyl})amine

• ChemBase编号: 639653
• 分子式: C15H26N2S
• 平均质量: 266.44534
• 单一同位素质量: 266.18166984
• SMILES: C(c1ccc(CN(CCSC)C)cc1)(N(C)C)C
• Canonical SMILES: CSCCN(Cc1ccc(cc1)C(N(C)C)C)C
• InChI: InChI=1S/C15H26N2S/c1-13(16(2)3)15-8-6-14(7-9-15)12-17(4)10-11-18-5/h6-9,13H,10-12H2,1-5H3
• InChIKey: PODDCYPUTSELLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[4-({methyl[2-(methylsulfanyl)ethyl]amino}methyl)phenyl]ethyl})amine
• IUPAC传统名: dimethyl({1-[4-({methyl[2-(methylsulfanyl)ethyl]amino}methyl)phenyl]ethyl})amine
• 别名: N,N-dimethyl-1-[4-({methyl[2-(methylthio)ethyl]amino}methyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.2297678
• LogD (pH = 7.4): -0.045713887
• Log P: 3.0649836
• 摩尔折射率: 84.6881 cm^3
• 极化性: 33.07262 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.72
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7