3-{[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 336822
• 分子式: C20H36N2O4
• 平均质量: 368.51084
• 单一同位素质量: 368.26750764
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCC(CO)(C)C)OC
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC)(C)C
• InChI: InChI=1S/C20H36N2O4/c1-15(2)22(5)11-17(24)12-26-19-9-16(7-8-18(19)25-6)10-21-13-20(3,4)14-23/h7-9,15,17,21,23-24H,10-14H2,1-6H3
• InChIKey: CNNYUUAXWAFNQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038587
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7216334
• LogD (pH = 7.4): -1.996601
• Log P: 1.7194775
• 摩尔折射率: 105.2984 cm^3
• 极化性: 41.750816 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 1.81
• LOG S: -1.53
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10