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

• ChemBase ID: 324790
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C1(C(=O)N(Cc2cn(nc2)CC)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23N3O2/c1-3-20(11-14-10-19-21(4-2)12-14)18(22)16-9-15-7-5-6-8-17(15)23-13-16/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
• InChIKey: MGYDKRLDKBKJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.184967
• LogD (pH = 7.4): 2.1850414
• Log P: 2.1850424
• Molar Refractivity: 101.1465 cm^3
• Polarizability: 34.374016 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: 2.02
• LOG S: -3.21
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5