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

• ChemBase ID: 715430
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(c2cc(C(=O)NCC3Cc4c(OC3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(16-5-3-6-17(9-16)23-12-21-22-13-23)20-10-14-8-15-4-1-2-7-18(15)25-11-14/h1-7,9,12-14H,8,10-11H2,(H,20,24)
• InChIKey: MORVVYQCQFXWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.225811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6385987
• LogD (pH = 7.4): 1.638733
• Log P: 1.6387347
• Molar Refractivity: 106.6697 cm^3
• Polarizability: 36.27071 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: 2.31
• LOG S: -3.61
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4