1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 779229
• 分子式: C23H34N2O3S
• 平均质量: 418.59266
• 单一同位素质量: 418.22901396
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCCSC)OC
• Canonical SMILES: CSCCCNCc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC
• InChI: InChI=1S/C23H34N2O3S/c1-25(16-19-8-5-4-6-9-19)17-21(26)18-28-23-14-20(10-11-22(23)27-2)15-24-12-7-13-29-3/h4-6,8-11,14,21,24,26H,7,12-13,15-18H2,1-3H3
• InChIKey: PGVTXEWUVSMGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.752248
• LogD (pH = 7.4): 0.095816724
• Log P: 3.3372712
• 摩尔折射率: 122.6639 cm^3
• 极化性: 48.27217 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -3.31
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12