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

• ChemBase编号: 665401
• 分子式: C23H40N2O4
• 平均质量: 408.5747
• 单一同位素质量: 408.29880777
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(CO)(C)C)OC)O)CCCCCCC1
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O)(C)C
• InChI: InChI=1S/C23H40N2O4/c1-23(2,18-26)17-24-14-19-9-10-21(22(13-19)28-3)29-16-20(27)15-25-11-7-5-4-6-8-12-25/h9-10,13,20,24,26-27H,4-8,11-12,14-18H2,1-3H3
• InChIKey: DLOBEKFSACBNQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038591
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7984352
• LogD (pH = 7.4): -1.1599667
• Log P: 2.6855981
• 摩尔折射率: 117.475 cm^3
• 极化性: 46.54756 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 3.3
• LOG S: -2.3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10