2-[(2,6-dichlorophenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)pyrimidin-4-ol

• ChemBase ID: 758730
• Molecular Formular: C17H17Cl2N3O3
• Molecular Mass: 382.24118
• Monoisotopic Mass: 381.06469678
• SMILES: c1(C(=O)N2CCCOCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCOCCC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H17Cl2N3O3/c18-13-3-1-4-14(19)11(13)9-15-20-10-12(16(23)21-15)17(24)22-5-2-7-25-8-6-22/h1,3-4,10H,2,5-9H2,(H,20,21,23)
• InChIKey: CNPAOVOSOWDCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-(1,4-oxazepan-4-ylcarbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.854327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5154486
• LogD (pH = 7.4): 3.515303
• Log P: 3.5154512
• Molar Refractivity: 96.7843 cm^3
• Polarizability: 36.376007 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.25
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3