4-(1H-1,3-benzodiazole-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 693220
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N4O3/c23-17(16-19-14-5-1-2-6-15(14)20-16)22-9-10-25-13-18(24,12-22)11-21-7-3-4-8-21/h1-2,5-6,24H,3-4,7-13H2,(H,19,20)
• InChIKey: BLIUKDZKVSJZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazole-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1H-1,3-benzodiazole-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(1H-benzimidazol-2-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.595098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7924843
• LogD (pH = 7.4): -1.2397118
• Log P: -0.23953138
• 摩尔折射率: 93.8042 cm^3
• 极化性: 37.288433 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.77
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3