2-(6-hydroxy-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)propane-1,3-diol

• ChemBase编号: 639287
• 分子式: C15H28N4O4
• 平均质量: 328.40722
• 单一同位素质量: 328.2110554
• SMILES: c1(n(cnc1)CCOC)CN1CC(CN(C(CO)CO)CC1)O
• Canonical SMILES: COCCn1cncc1CN1CCN(CC(C1)O)C(CO)CO
• InChI: InChI=1S/C15H28N4O4/c1-23-5-4-19-12-16-6-13(19)7-17-2-3-18(9-15(22)8-17)14(10-20)11-21/h6,12,14-15,20-22H,2-5,7-11H2,1H3
• InChIKey: OIIATAJPZILRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)propane-1,3-diol
• IUPAC传统名: 2-(6-hydroxy-4-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,4-diazepan-1-yl)propane-1,3-diol
• 别名: 2-(6-hydroxy-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.311172
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.3240824
• LogD (pH = 7.4): -3.143428
• Log P: -2.210778
• 摩尔折射率: 87.6406 cm^3
• 极化性: 34.082996 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.85
• LOG S: 0.48
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 8