N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 407002
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H15N3O3S/c1-22-12(13-7-4-8-23-13)9-17-16(21)14-18-11-6-3-2-5-10(11)15(20)19-14/h2-8,12H,9H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: AORVMUKCSFOIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-[2-methoxy-2-(2-thienyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.792819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7979608
• LogD (pH = 7.4): 1.6719161
• Log P: 1.7999141
• Molar Refractivity: 88.1199 cm^3
• Polarizability: 32.55224 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.28
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5