1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 824606
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCc1ccc(cc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCc1ccc(cc1)C
• InChI: InChI=1S/C28H36N2O3/c1-22-9-11-23(12-10-22)15-16-29-18-25-13-14-27(32-3)28(17-25)33-21-26(31)20-30(2)19-24-7-5-4-6-8-24/h4-14,17,26,29,31H,15-16,18-21H2,1-3H3
• InChIKey: TUTHFUYIIKQNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2557589
• LogD (pH = 7.4): 1.4589999
• Log P: 4.8555903
• 摩尔折射率: 135.2354 cm^3
• 极化性: 52.83629 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: 4.89
• LOG S: -4.39
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12