3-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 675534
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC(CO)(C)C)OC
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)(C)C
• InChI: InChI=1S/C24H36N2O4/c1-24(2,18-27)17-25-13-20-10-11-22(29-4)23(12-20)30-16-21(28)15-26(3)14-19-8-6-5-7-9-19/h5-12,21,25,27-28H,13-18H2,1-4H3
• InChIKey: SXBGUTOUCKLHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}-2,2-dimethylpropan-1-ol
• 别名: 3-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)amino]-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.038353
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3771908
• LogD (pH = 7.4): -0.36313504
• Log P: 2.6705678
• 摩尔折射率: 120.7436 cm^3
• 极化性: 47.664932 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 2.83
• LOG S: -2.3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 12