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

• ChemBase编号: 720697
• 分子式: C23H33ClN2O3
• 平均质量: 420.97272
• 单一同位素质量: 420.21797061
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCc1ccc(Cl)cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H33ClN2O3/c1-17(2)26(3)15-21(27)16-29-23-13-19(7-10-22(23)28-4)14-25-12-11-18-5-8-20(24)9-6-18/h5-10,13,17,21,25,27H,11-12,14-16H2,1-4H3
• InChIKey: HEUKXOKVPPEXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.503135
• LogD (pH = 7.4): -0.032768577
• Log P: 3.9951236
• 摩尔折射率: 119.5538 cm^3
• 极化性: 46.98277 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: 4.09
• LOG S: -3.74
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10