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

• ChemBase ID: 645753
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1(c(cnc1)CNC(=O)C1Cc2c(OC1)cccc2)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O2/c1-13(2)10-21-12-19-8-16(21)9-20-18(22)15-7-14-5-3-4-6-17(14)23-11-15/h3-6,8,12-13,15H,7,9-11H2,1-2H3,(H,20,22)
• InChIKey: CXXDKKDXCZMSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.264799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6141157
• LogD (pH = 7.4): 2.0568697
• Log P: 2.0894005
• Molar Refractivity: 89.3224 cm^3
• Polarizability: 34.380646 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -2.95
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5