1-(diethylamino)-3-[2-methoxy-4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 452832
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1c([nH]cc1C)CN(Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1[nH]cc(n1)C)C)O)CC
• InChI: InChI=1S/C21H34N4O3/c1-6-25(7-2)13-18(26)15-28-19-9-8-17(10-20(19)27-5)12-24(4)14-21-22-11-16(3)23-21/h8-11,18,26H,6-7,12-15H2,1-5H3,(H,22,23)
• InChIKey: JDKGKIPRRAZKHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.742462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9393113
• LogD (pH = 7.4): -0.41162872
• Log P: 1.5117652
• 摩尔折射率: 112.4918 cm^3
• 极化性: 43.779453 Å^3
• 极化表面积: 73.85 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: 2
• Log P: 1.83
• LOG S: -1.77
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 8