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

• ChemBase编号: 402340
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: n1nc([nH]c1CNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1nnc([nH]1)C
• InChI: InChI=1S/C23H31N5O3/c1-17-25-23(27-26-17)13-24-12-19-9-10-21(30-3)22(11-19)31-16-20(29)15-28(2)14-18-7-5-4-6-8-18/h4-11,20,24,29H,12-16H2,1-3H3,(H,25,26,27)
• InChIKey: RQZSDRPPZWKVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.150211
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1822884
• LogD (pH = 7.4): -0.1772582
• Log P: 0.6828628
• 摩尔折射率: 122.3779 cm^3
• 极化性: 46.966534 Å^3
• 极化表面积: 95.53 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: 7
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.71
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 11