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

• ChemBase ID: 645451
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1cnn(c1)CCCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCCn1cncn1
• InChI: InChI=1S/C16H20N4O2/c21-16(6-3-8-20-12-17-11-19-20)18-10-15-14-5-2-1-4-13(14)7-9-22-15/h1-2,4-5,11-12,15H,3,6-10H2,(H,18,21)
• InChIKey: XMEJTYHQAVJTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91188496
• LogD (pH = 7.4): 0.912127
• Log P: 0.9121301
• Molar Refractivity: 95.0293 cm^3
• Polarizability: 31.681307 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -2.95
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6