6,7-dimethoxy-3-(thiophen-3-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 457317
• Molecular Formular: C15H14N2O3S
• Molecular Mass: 302.34826
• Monoisotopic Mass: 302.07251332
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)Cc1cscc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)Cc1cscc1
• InChI: InChI=1S/C15H14N2O3S/c1-19-13-5-11-12(6-14(13)20-2)16-9-17(15(11)18)7-10-3-4-21-8-10/h3-6,8-9H,7H2,1-2H3
• InChIKey: IYGHKCXHFUXPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-(thiophen-3-ylmethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3-(thiophen-3-ylmethyl)quinazolin-4-one
• Synonyms: 6,7-dimethoxy-3-(3-thienylmethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1376293
• LogD (pH = 7.4): 2.137986
• Log P: 2.1379905
• Molar Refractivity: 82.4409 cm^3
• Polarizability: 30.14545 Å^3
• Polar Surface Area: 51.13 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: 2.08
• LOG S: -3.18
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4