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

• ChemBase ID: 694593
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(c2cc(C(=O)NCC3c4c(CCO3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(15-5-3-6-16(10-15)23-12-21-22-13-23)20-11-18-17-7-2-1-4-14(17)8-9-25-18/h1-7,10,12-13,18H,8-9,11H2,(H,20,24)
• InChIKey: RMMBLLOABZUDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6272923
• LogD (pH = 7.4): 1.6274265
• Log P: 1.6274282
• Molar Refractivity: 106.8336 cm^3
• Polarizability: 36.203743 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: 1.28
• LOG S: -2.73
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4