N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 866243
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc2c(OCCC2)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)CCCO2)Cc1nccn1C
• InChI: InChI=1S/C18H23N3O2/c1-3-9-21(13-17-19-8-10-20(17)2)18(22)15-6-7-16-14(12-15)5-4-11-23-16/h6-8,10,12H,3-5,9,11,13H2,1-2H3
• InChIKey: IZVIZSJOIPMJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylchromane-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8316202
• LogD (pH = 7.4): 2.3625395
• Log P: 2.3802001
• Molar Refractivity: 90.3673 cm^3
• Polarizability: 34.088326 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.59
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5