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

• ChemBase编号: 314865
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(Cc1c(cncc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C27H35N3O3/c1-21-15-28-13-12-24(21)18-29(2)17-23-10-11-26(32-4)27(14-23)33-20-25(31)19-30(3)16-22-8-6-5-7-9-22/h5-15,25,31H,16-20H2,1-4H3
• InChIKey: JKSCKOQZWNHDDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6680753
• LogD (pH = 7.4): 1.8413606
• Log P: 3.7323048
• 摩尔折射率: 133.6182 cm^3
• 极化性: 51.992496 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 3.48
• LOG S: -2.66
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 11