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

• ChemBase编号: 333402
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCc1cc(Cl)ccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1cccc(c1)Cl)O)CC
• InChI: InChI=1S/C22H31ClN2O3/c1-4-25(5-2)15-20(26)16-28-21-10-9-18(12-22(21)27-3)14-24-13-17-7-6-8-19(23)11-17/h6-12,20,24,26H,4-5,13-16H2,1-3H3
• InChIKey: LCJLWOSWJQKFON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0790825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5882106
• LogD (pH = 7.4): 0.46754348
• Log P: 3.6466954
• 摩尔折射率: 115.1286 cm^3
• 极化性: 45.218266 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: 3.37
• LOG S: -3.33
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8