3-(2-{3-[(2-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 473528
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c(n(nc1Cc1c(OC)cccc1)C)CCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: COc1ccccc1Cc1nc(n(n1)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-25-20(23-19(24-25)13-15-7-3-6-10-18(15)28-2)11-12-26-14-22-17-9-5-4-8-16(17)21(26)27/h3-10,14H,11-13H2,1-2H3
• InChIKey: ONDZEZLHNVDWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-[(2-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-{5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl}ethyl)quinazolin-4-one
• Synonyms: 3-{2-[3-(2-methoxybenzyl)-1-methyl-1H-1,2,4-triazol-5-yl]ethyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7052038
• LogD (pH = 7.4): 2.7071483
• Log P: 2.707173
• Molar Refractivity: 120.3221 cm^3
• Polarizability: 39.821186 Å^3
• Polar Surface Area: 72.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -3.75
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 6