2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 337123
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CCCOCC2)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCOCCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-6-16-13-18(23)21-19(20-16)17-8-4-3-7-15(17)14-22-9-5-11-24-12-10-22/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,20,21,23)
• InChIKey: NNKRGOUVVSJCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-propyl-3H-pyrimidin-4-one
• Synonyms: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-propylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.120929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36575583
• LogD (pH = 7.4): 1.4000065
• Log P: 1.998732
• Molar Refractivity: 97.4469 cm^3
• Polarizability: 36.7055 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.14
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5