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

• ChemBase编号: 429458
• 分子式: C24H36N2O3S
• 平均质量: 432.61924
• 单一同位素质量: 432.24466402
• SMILES: s1c(ccc1C)CNCc1c(cc(cc1)OC)OCC(CN1CCCCCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CNCc1ccc(s1)C
• InChI: InChI=1S/C24H36N2O3S/c1-19-8-11-23(30-19)16-25-15-20-9-10-22(28-2)14-24(20)29-18-21(27)17-26-12-6-4-3-5-7-13-26/h8-11,14,21,25,27H,3-7,12-13,15-18H2,1-2H3
• InChIKey: OZCLIJAFVZDEHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2886864
• LogD (pH = 7.4): 1.7723433
• Log P: 4.62728
• 摩尔折射率: 124.1168 cm^3
• 极化性: 48.564632 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.42
• LOG S: -3.75
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9