1-{2-[2-(cyclohexylmethyl)morpholin-4-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 662956
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H25N3O4/c21-15-6-7-20(17(23)18-15)12-16(22)19-8-9-24-14(11-19)10-13-4-2-1-3-5-13/h6-7,13-14H,1-5,8-12H2,(H,18,21,23)
• InChIKey: WKLNQCZYIRAKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(cyclohexylmethyl)morpholin-4-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[2-(cyclohexylmethyl)morpholin-4-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[2-(cyclohexylmethyl)-4-morpholinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8089184
• LogD (pH = 7.4): 0.80701524
• Log P: 0.80894274
• Molar Refractivity: 87.7339 cm^3
• Polarizability: 34.001366 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.06
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4