1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 483054
• 分子式: C21H36N2O3S
• 平均质量: 396.58714
• 单一同位素质量: 396.24466402
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCSC)OC
• Canonical SMILES: CSCCNCc1ccc(c(c1)OCC(CN1CCCCCCC1)O)OC
• InChI: InChI=1S/C21H36N2O3S/c1-25-20-9-8-18(15-22-10-13-27-2)14-21(20)26-17-19(24)16-23-11-6-4-3-5-7-12-23/h8-9,14,19,22,24H,3-7,10-13,15-17H2,1-2H3
• InChIKey: KMNNFLHTGUXDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({[2-(methylthio)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3148263
• LogD (pH = 7.4): -0.58801126
• Log P: 3.1364343
• 摩尔折射率: 114.6839 cm^3
• 极化性: 45.307617 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -2.92
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9