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

• ChemBase编号: 702132
• 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)CNCCc1cc(Cl)ccc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCc2cccc(c2)Cl)ccc1OC)O)CC
• InChI: InChI=1S/C23H33ClN2O3/c1-4-26(5-2)16-21(27)17-29-23-14-19(9-10-22(23)28-3)15-25-12-11-18-7-6-8-20(24)13-18/h6-10,13-14,21,25,27H,4-5,11-12,15-17H2,1-3H3
• InChIKey: AANSUGYZXODQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 4.31
• LOG S: -3.51

JChem

• 可自由旋转的化学键: 13
• 里宾斯基五规则: true
• Acid pKa: 14.079094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5559685
• LogD (pH = 7.4): -0.05520074
• Log P: 3.9353566
• 摩尔折射率: 119.8836 cm^3
• 极化性: 46.98543 Å^3
• 极化表面积: 53.96 Å^2