5-methoxy-3-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 503401
• Molecular Formular: C19H15N3O2S
• Molecular Mass: 349.4063
• Monoisotopic Mass: 349.08849774
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1c(ncs1)c1ccccc1
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)Cc1scnc1c1ccccc1
• InChI: InChI=1S/C19H15N3O2S/c1-24-15-9-5-8-14-17(15)19(23)22(11-20-14)10-16-18(21-12-25-16)13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3
• InChIKey: RRUXJOFYZMTXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-methoxy-3-[(4-phenyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
• Synonyms: 5-methoxy-3-[(4-phenyl-1,3-thiazol-5-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3393302
• LogD (pH = 7.4): 3.3395252
• Log P: 3.3395276
• Molar Refractivity: 98.6286 cm^3
• Polarizability: 37.65335 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.03
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4