2-(1H-1,3-benzodiazol-1-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 613973
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1cnc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-18-13-23(12-17-6-2-1-3-7-17)10-11-24(14-18)21(27)15-25-16-22-19-8-4-5-9-20(19)25/h1-9,16,18,26H,10-15H2
• InChIKey: SSVGVACRMGREAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-(1H-benzimidazol-1-ylacetyl)-4-benzyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84332365
• LogD (pH = 7.4): 1.1094373
• Log P: 1.5428306
• 摩尔折射率: 104.1906 cm^3
• 极化性: 41.605175 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4