N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 530923
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c(cc([nH]1)CN(C(=O)C1Cc2c(OC1)cccc2)C)C(C)(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,3)17-10-15(20-21-17)11-22(4)18(23)14-9-13-7-5-6-8-16(13)24-12-14/h5-8,10,14H,9,11-12H2,1-4H3,(H,20,21)
• InChIKey: XBXHYSKRJDNFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylchromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1980958
• LogD (pH = 7.4): 3.1986508
• Log P: 3.198658
• Molar Refractivity: 94.6047 cm^3
• Polarizability: 36.21531 Å^3
• Polar Surface Area: 58.22 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: 2.8
• LOG S: -3.98
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4