5,8-dichloro-3-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 502427
• Molecular Formular: C17H11Cl2N5O
• Molecular Mass: 372.20814
• Monoisotopic Mass: 371.03406536
• SMILES: n1(c(=O)c2c(nc1)c(ccc2Cl)Cl)Cc1c(n2ncnc2)cccc1
• Canonical SMILES: Clc1ccc(c2c1c(=O)n(cn2)Cc1ccccc1n1cncn1)Cl
• InChI: InChI=1S/C17H11Cl2N5O/c18-12-5-6-13(19)16-15(12)17(25)23(10-21-16)7-11-3-1-2-4-14(11)24-9-20-8-22-24/h1-6,8-10H,7H2
• InChIKey: UTLJCKHLVBGACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dichloro-3-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5,8-dichloro-3-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}quinazolin-4-one
• Synonyms: 5,8-dichloro-3-[2-(1H-1,2,4-triazol-1-yl)benzyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2801807
• LogD (pH = 7.4): 3.280278
• Log P: 3.2802792
• Molar Refractivity: 99.5541 cm^3
• Polarizability: 36.426857 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -4.75
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 3