1-(diethylamino)-3-[4-({[(2,6-dimethoxyphenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 633525
• 分子式: C24H36N2O5
• 平均质量: 432.55304
• 单一同位素质量: 432.26242226
• SMILES: c1(c(OC)cccc1OC)CNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1c(OC)cccc1OC)O)CC
• InChI: InChI=1S/C24H36N2O5/c1-6-26(7-2)16-19(27)17-31-23-12-11-18(13-24(23)30-5)14-25-15-20-21(28-3)9-8-10-22(20)29-4/h8-13,19,25,27H,6-7,14-17H2,1-5H3
• InChIKey: VCHQTZNEARYUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[4-({[(2,6-dimethoxyphenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[4-({[(2,6-dimethoxyphenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-(4-{[(2,6-dimethoxybenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.820402
• LogD (pH = 7.4): 0.34335324
• Log P: 2.7273083
• 摩尔折射率: 123.2502 cm^3
• 极化性: 48.392105 Å^3
• 极化表面积: 72.42 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: 7
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.64
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 8