1-(diethylamino)-3-[2-methoxy-4-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 666468
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCc1c(C)cccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1ccccc1C)O)CC
• InChI: InChI=1S/C23H34N2O3/c1-5-25(6-2)16-21(26)17-28-22-12-11-19(13-23(22)27-4)14-24-15-20-10-8-7-9-18(20)3/h7-13,21,24,26H,5-6,14-17H2,1-4H3
• InChIKey: NPOGJIXQUWVPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-4-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-4-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-4-{[(2-methylbenzyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7848568
• LogD (pH = 7.4): 0.15340832
• Log P: 3.556072
• 摩尔折射率: 115.365 cm^3
• 极化性: 45.138615 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: 3.11
• LOG S: -2.91
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8