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

• ChemBase ID: 695197
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n(ccn1)CCC)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCCn1ccnc1CNC(=O)C1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-7-21-8-6-19-17(21)11-20-18(22)14-9-13-4-5-15(23-2)10-16(13)24-12-14/h4-6,8,10,14H,3,7,9,11-12H2,1-2H3,(H,20,22)
• InChIKey: WJQMYQJWLBMGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.193959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1834738
• LogD (pH = 7.4): 1.7031151
• Log P: 1.7199218
• Molar Refractivity: 90.7635 cm^3
• Polarizability: 35.068424 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.95
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6