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

• ChemBase ID: 416961
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1COc2c(C1)cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)10-22(12-15-9-20-21(3)11-15)19(23)17-8-16-6-4-5-7-18(16)24-13-17/h4-7,9,11,14,17H,8,10,12-13H2,1-3H3
• InChIKey: DITZCJNSLSIAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7156491
• LogD (pH = 7.4): 2.7157285
• Log P: 2.7157295
• Molar Refractivity: 105.3935 cm^3
• Polarizability: 36.215157 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: 2.37
• LOG S: -3.61
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5