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

• ChemBase编号: 834759
• 分子式: C23H33ClN2O3
• 平均质量: 420.97272
• 单一同位素质量: 420.21797061
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCc1ccc(Cl)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1ccc(cc1)Cl)O)CC
• InChI: InChI=1S/C23H33ClN2O3/c1-4-26(5-2)16-21(27)17-29-22-11-8-19(14-23(22)28-3)15-25-13-12-18-6-9-20(24)10-7-18/h6-11,14,21,25,27H,4-5,12-13,15-17H2,1-3H3
• InChIKey: UQZVIHBXIYDNOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5599544
• LogD (pH = 7.4): -0.08432815
• Log P: 3.9353566
• 摩尔折射率: 119.8836 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: 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: -3.69
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9