[1-(2,6-dimethylphenoxy)propan-2-yl][1-(methylsulfanyl)propan-2-yl]amine

• ChemBase编号: 791037
• 分子式: C15H25NOS
• 平均质量: 267.4301
• 单一同位素质量: 267.16568543
• SMILES: c1(OCC(NC(CSC)C)C)c(cccc1C)C
• Canonical SMILES: CSCC(NC(COc1c(C)cccc1C)C)C
• InChI: InChI=1S/C15H25NOS/c1-11-7-6-8-12(2)15(11)17-9-13(3)16-14(4)10-18-5/h6-8,13-14,16H,9-10H2,1-5H3
• InChIKey: SCBFLUCRSJJJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-dimethylphenoxy)propan-2-yl][1-(methylsulfanyl)propan-2-yl]amine
• IUPAC传统名: [1-(2,6-dimethylphenoxy)propan-2-yl][1-(methylsulfanyl)propan-2-yl]amine
• 别名: 1-(2,6-dimethylphenoxy)-N-[1-methyl-2-(methylthio)ethyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9510963
• LogD (pH = 7.4): 2.1405396
• Log P: 4.1035333
• 摩尔折射率: 81.2915 cm^3
• 极化性: 32.03986 Å^3
• 极化表面积: 21.26 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: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.64
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 7