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

• ChemBase ID: 681703
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethoxy}acetamide
• IUPAC Traditional name: 2-{2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethoxy}acetamide
• Synonyms: 2-[2-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-oxoethoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44556
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1786494
• LogD (pH = 7.4): -3.0270495
• Log P: -2.1957846
• Molar Refractivity: 78.9737 cm^3
• Polarizability: 30.241648 Å^3
• Polar Surface Area: 108.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.92
• LOG S: -1.12
• Polar Surface Area: 108.99 Å^2
• Rotatable Bonds: 5