8-methoxy-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 528227
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C1(C(=O)NCc2n(cnc2)CCOC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COCCn1cncc1CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H23N3O4/c1-23-7-6-21-12-19-9-15(21)10-20-18(22)14-8-13-4-3-5-16(24-2)17(13)25-11-14/h3-5,9,12,14H,6-8,10-11H2,1-2H3,(H,20,22)
• InChIKey: DNRPBFAAHDSHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16843124
• LogD (pH = 7.4): 0.60899276
• Log P: 0.64045066
• Molar Refractivity: 93.0849 cm^3
• Polarizability: 35.783554 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -2.96
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 7