1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 837509
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-17-9-13-22(19(25)20-17)14-10-18(24)21-11-4-7-16(8-12-21)15-5-2-1-3-6-15/h1-3,5-6,9,13,16H,4,7-8,10-12,14H2,(H,20,23,25)
• InChIKey: YHPCZVGZBNAECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4395248
• LogD (pH = 7.4): 1.4376872
• Log P: 1.4395485
• Molar Refractivity: 94.6522 cm^3
• Polarizability: 36.206673 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.13
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 4