N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase ID: 380052
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1cc(Cl)ccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-3-13(2)22(12-14-5-4-6-15(19)11-14)17(24)8-10-21-9-7-16(23)20-18(21)25/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,20,23,25)
• InChIKey: HTYPJPOMMJJLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(sec-butyl)propanamide
• Synonyms: N-(sec-butyl)-N-(3-chlorobenzyl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.34819
• LogD (pH = 7.4): 2.3463526
• Log P: 2.348214
• Molar Refractivity: 96.3744 cm^3
• Polarizability: 36.986866 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.97
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 7