(1,4-dioxan-2-ylmethyl)(methyl){[2-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 644587
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: c1(CN(CC2OCCOC2)C)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1CN(CC1COCCO1)C
• InChI: InChI=1S/C14H21NO2S/c1-15(10-13-11-16-7-8-17-13)9-12-5-3-4-6-14(12)18-2/h3-6,13H,7-11H2,1-2H3
• InChIKey: GBUPAQNXILTANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[2-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[2-(methylsulfanyl)phenyl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[2-(methylthio)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06794271
• LogD (pH = 7.4): 1.6878473
• Log P: 2.3371508
• 摩尔折射率: 77.1478 cm^3
• 极化性: 30.283167 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.05
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5