2-(6-hydroxy-4-propyl-1,4-diazepan-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 833607
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(CC(=O)NCc2ncccc2)CC(CN(CC1)CCC)O
• Canonical SMILES: CCCN1CCN(CC(C1)O)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C16H26N4O2/c1-2-7-19-8-9-20(12-15(21)11-19)13-16(22)18-10-14-5-3-4-6-17-14/h3-6,15,21H,2,7-13H2,1H3,(H,18,22)
• InChIKey: YCWLNVNOPAHDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-4-propyl-1,4-diazepan-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(6-hydroxy-4-propyl-1,4-diazepan-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(6-hydroxy-4-propyl-1,4-diazepan-1-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.8087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2940135
• LogD (pH = 7.4): -1.5739082
• Log P: -0.23072621
• 摩尔折射率: 86.0103 cm^3
• 极化性: 33.83693 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -1.58
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6