N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase ID: 647109
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C15H17N3O4/c19-13(9-18-14(20)8-17-15(18)21)16-7-10-3-4-12-11(6-10)2-1-5-22-12/h3-4,6H,1-2,5,7-9H2,(H,16,19)(H,17,21)
• InChIKey: JJMPTVGILCICTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(2,5-dioxo-1-imidazolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.854358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2805688
• LogD (pH = 7.4): -0.2805837
• Log P: -0.28056863
• Molar Refractivity: 77.7327 cm^3
• Polarizability: 29.751472 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -2.82
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4