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

• ChemBase编号: 467535
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(nonc1C)CN(Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1nonc1C)C
• InChI: InChI=1S/C24H32N4O4/c1-18-22(26-32-25-18)16-28(3)14-20-10-11-23(30-4)24(12-20)31-17-21(29)15-27(2)13-19-8-6-5-7-9-19/h5-12,21,29H,13-17H2,1-4H3
• InChIKey: WWHBQZQJNUGFEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5726594
• LogD (pH = 7.4): 1.0246241
• Log P: 2.238243
• 摩尔折射率: 125.1738 cm^3
• 极化性: 47.986515 Å^3
• 极化表面积: 84.09 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: 8
• 质子供体: 1
• Log P: 2.77
• LOG S: -1.98
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 11