1-[5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 490816
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C25H34FN3O3/c1-17(2)29(4)15-22(30)16-32-25-10-18(6-9-24(25)31-5)13-28(3)14-21-12-19-11-20(26)7-8-23(19)27-21/h6-12,17,22,27,30H,13-16H2,1-5H3
• InChIKey: GMOKQICMMRSOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.069586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.244272
• LogD (pH = 7.4): 0.98065645
• Log P: 3.6469307
• 摩尔折射率: 126.4691 cm^3
• 极化性: 50.053158 Å^3
• 极化表面积: 60.96 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: 3.81
• LOG S: -3.56
• 极化表面积: 60.96 Å^2
• 可自由旋转的化学键: 9