7-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 764986
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C1(=O)N(CCNC(=O)C2Cc3c(OC2)cc(cc3)OC)CCN1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C16H21N3O4/c1-22-13-3-2-11-8-12(10-23-14(11)9-13)15(20)17-4-6-19-7-5-18-16(19)21/h2-3,9,12H,4-8,10H2,1H3,(H,17,20)(H,18,21)
• InChIKey: GKEUPPJFDQBXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 7-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 7-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.618249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0981097
• LogD (pH = 7.4): -0.0981099
• Log P: -0.09810967
• Molar Refractivity: 83.5945 cm^3
• Polarizability: 32.249878 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -1.87
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5