1-{2-methoxy-4-[({[3-(methylsulfanyl)phenyl]methyl}amino)methyl]phenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 523587
• 分子式: C23H34N2O3S
• 平均质量: 418.59266
• 单一同位素质量: 418.22901396
• SMILES: N(CC(COc1c(cc(cc1)CNCc1cc(SC)ccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCc2cccc(c2)SC)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H34N2O3S/c1-17(2)25(3)15-20(26)16-28-22-10-9-19(12-23(22)27-4)14-24-13-18-7-6-8-21(11-18)29-5/h6-12,17,20,24,26H,13-16H2,1-5H3
• InChIKey: XNFFXWDZVLXXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-4-[({[3-(methylsulfanyl)phenyl]methyl}amino)methyl]phenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[({[3-(methylsulfanyl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[3-(methylthio)benzyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5387645
• LogD (pH = 7.4): 0.4838434
• Log P: 3.730635
• 摩尔折射率: 122.7529 cm^3
• 极化性: 48.253166 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.44
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9