1-[2-methoxy-5-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 820509
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(ncccc1C)CN(Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)26(5)14-20(27)16-29-23-12-19(9-10-22(23)28-6)13-25(4)15-21-18(3)8-7-11-24-21/h7-12,17,20,27H,13-16H2,1-6H3
• InChIKey: GYJJZKLNUVETDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0145566
• LogD (pH = 7.4): 0.8390162
• Log P: 2.8626866
• 摩尔折射率: 117.6508 cm^3
• 极化性: 46.070816 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 2.47
• LOG S: -2.24
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9