1-[4-(aminomethyl)benzoyl]-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 404763
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)c2ccc(cc2)CN)CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCN(CC(C1)O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H23N5O2/c18-7-13-1-3-14(4-2-13)17(24)22-6-5-21(10-16(23)11-22)9-15-8-19-12-20-15/h1-4,8,12,16,23H,5-7,9-11,18H2,(H,19,20)
• InChIKey: QGSNJHGQQOYERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(aminomethyl)benzoyl]-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[4-(aminomethyl)benzoyl]-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-[4-(aminomethyl)benzoyl]-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.89765
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5345173
• LogD (pH = 7.4): -2.689662
• Log P: -0.6987337
• 摩尔折射率: 92.461 cm^3
• 极化性: 35.401913 Å^3
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.22
• LOG S: -1.02
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4