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

• ChemBase ID: 403434
• Molecular Formular: C17H18ClN3O4
• Molecular Mass: 363.79552
• Monoisotopic Mass: 363.09858375
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H18ClN3O4/c18-13-3-1-12(2-4-13)14-11-21(9-10-25-14)16(23)6-8-20-7-5-15(22)19-17(20)24/h1-5,7,14H,6,8-11H2,(H,19,22,24)
• InChIKey: OSRCIYGOPDNFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8935515
• LogD (pH = 7.4): 0.89171374
• Log P: 0.893575
• Molar Refractivity: 91.4277 cm^3
• Polarizability: 35.171467 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: 1.22
• LOG S: -2.89
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4