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

• ChemBase编号: 600819
• 分子式: C23H33ClN2O3
• 平均质量: 420.97272
• 单一同位素质量: 420.21797061
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNCCc1c(Cl)cccc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCc2ccccc2Cl)ccc1OC)O)CC
• InChI: InChI=1S/C23H33ClN2O3/c1-4-26(5-2)16-20(27)17-29-23-14-18(10-11-22(23)28-3)15-25-13-12-19-8-6-7-9-21(19)24/h6-11,14,20,25,27H,4-5,12-13,15-17H2,1-3H3
• InChIKey: BJNFOZXTFVSSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5467942
• LogD (pH = 7.4): 0.0059252633
• Log P: 3.9353566
• 摩尔折射率: 119.8836 cm^3
• 极化性: 46.9861 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 4.31
• LOG S: -3.28
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9