N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase ID: 747726
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCCc1nc2c(o1)cccc2
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H18N4O4/c21-13(8-7-11-15(22)20-16(23)19-11)17-9-3-6-14-18-10-4-1-2-5-12(10)24-14/h1-2,4-5,11H,3,6-9H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: KKNGOPBLMMDIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633538
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14797284
• LogD (pH = 7.4): -0.15044065
• Log P: -0.14794038
• Molar Refractivity: 83.1084 cm^3
• Polarizability: 33.34305 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.28
• LOG S: -2.68
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 7