(2-cyclopropylethyl)(methyl){[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 851786
• 分子式: C14H21NS
• 平均质量: 235.38824
• 单一同位素质量: 235.13947068
• SMILES: C1(CC1)CCN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(CCC1CC1)C
• InChI: InChI=1S/C14H21NS/c1-15(9-8-12-6-7-12)11-13-4-3-5-14(10-13)16-2/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: PJWXLCINRNQBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-cyclopropylethyl)(methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: (2-cyclopropylethyl)(methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: (2-cyclopropylethyl)methyl[3-(methylthio)benzyl]amine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.34540233
• LogD (pH = 7.4): 1.7346795
• Log P: 3.690052
• 摩尔折射率: 73.9796 cm^3
• 极化性: 28.951315 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.72
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 5