2-{2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethoxy}acetamide

• ChemBase编号: 681703
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: N1(C(=O)COCC(=O)N)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)COCC(=O)N
• InChI: InChI=1S/C14H20N4O4/c15-13(20)9-22-10-14(21)18-6-5-17(7-12(19)8-18)11-1-3-16-4-2-11/h1-4,12,19H,5-10H2,(H2,15,20)
• InChIKey: UHPSNNNZHRAWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethoxy}acetamide
• IUPAC传统名: 2-{2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethoxy}acetamide
• 别名: 2-[2-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-oxoethoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.44556
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1786494
• LogD (pH = 7.4): -3.0270495
• Log P: -2.1957846
• 摩尔折射率: 78.9737 cm^3
• 极化性: 30.241648 Å^3
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.92
• LOG S: -1.12
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 5