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

• ChemBase编号: 403902
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCc1c(Cl)cccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1ccccc1Cl
• InChI: InChI=1S/C22H31ClN2O3/c1-16(2)25(3)14-19(26)15-28-22-11-17(9-10-21(22)27-4)12-24-13-18-7-5-6-8-20(18)23/h5-11,16,19,24,26H,12-15H2,1-4H3
• InChIKey: BGTPLRYIDYHLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(2-chlorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[5-({[(2-chlorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[(2-chlorobenzyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1607802
• LogD (pH = 7.4): 1.0233896
• Log P: 3.7064624
• 摩尔折射率: 114.7988 cm^3
• 极化性: 45.222244 Å^3
• 极化表面积: 53.96 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: 3.15
• LOG S: -3.12
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9