1-[4-({[(2,5-dimethoxyphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 555837
• 分子式: C24H36N2O5
• 平均质量: 432.55304
• 单一同位素质量: 432.26242226
• SMILES: c1(c(ccc(c1)OC)OC)CNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2cc(OC)ccc2OC)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C24H36N2O5/c1-17(2)26(3)15-20(27)16-31-23-9-7-18(11-24(23)30-6)13-25-14-19-12-21(28-4)8-10-22(19)29-5/h7-12,17,20,25,27H,13-16H2,1-6H3
• InChIKey: UVRGEQWTPVCRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(2,5-dimethoxyphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[(2,5-dimethoxyphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(4-{[(2,5-dimethoxybenzyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0864193
• LogD (pH = 7.4): 0.097301714
• Log P: 2.7870753
• 摩尔折射率: 122.9204 cm^3
• 极化性: 48.390945 Å^3
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.55
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 9