N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 791613
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-12(2)21-11-18-19-16(21)9-20(3)17(22)14-8-13-6-4-5-7-15(13)23-10-14/h4-7,11-12,14H,8-10H2,1-3H3
• InChIKey: CYNGBCGZNBRPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylchromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0347579
• LogD (pH = 7.4): 1.0348687
• Log P: 1.0348701
• Molar Refractivity: 89.308 cm^3
• Polarizability: 33.51228 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -2.71
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4