N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 635553
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(cnnc1)c1ccc(C(=O)NCc2cc3c(OCCC3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H18N4O2/c24-19(15-4-6-17(7-5-15)23-12-21-22-13-23)20-11-14-3-8-18-16(10-14)2-1-9-25-18/h3-8,10,12-13H,1-2,9,11H2,(H,20,24)
• InChIKey: LTIFRPYXYFDJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.443184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.901398
• LogD (pH = 7.4): 1.9015323
• Log P: 1.9015341
• Molar Refractivity: 107.1841 cm^3
• Polarizability: 36.190697 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.33
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4