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

• ChemBase ID: 647142
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C1(C(=O)NCc2n(cnc2)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCn1cncc1CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-19-11-17-8-14(19)9-18-16(20)13-7-12-5-3-4-6-15(12)21-10-13/h3-6,8,11,13H,2,7,9-10H2,1H3,(H,18,20)
• InChIKey: YORGUGGMXTVCMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.14523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72578
• LogD (pH = 7.4): 1.1690891
• Log P: 1.2019054
• Molar Refractivity: 80.3268 cm^3
• Polarizability: 30.700583 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -1.99
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4