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

• ChemBase编号: 471669
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-17(2)24(3)15-20(25)16-27-22-12-19(10-11-21(22)26-4)14-23-13-18-8-6-5-7-9-18/h5-12,17,20,23,25H,13-16H2,1-4H3
• InChIKey: KYQJFXJNWVOROW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2162356
• LogD (pH = 7.4): -0.24836627
• Log P: 3.1024177
• 摩尔折射率: 109.994 cm^3
• 极化性: 43.37257 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.65
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9