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

• ChemBase编号: 623970
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CC)CC)OC
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)CC
• InChI: InChI=1S/C23H34N2O3/c1-5-25(6-2)16-20-12-13-22(27-4)23(14-20)28-18-21(26)17-24(3)15-19-10-8-7-9-11-19/h7-14,21,26H,5-6,15-18H2,1-4H3
• InChIKey: ISYFTYHAXCRJSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0788555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7575426
• LogD (pH = 7.4): 0.50721925
• Log P: 3.4256988
• 摩尔折射率: 115.6185 cm^3
• 极化性: 45.217297 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.82
• LOG S: -2.24
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8