N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 644518
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCCCc1c(OC)cccc1)cc2
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C20H21N3O3/c1-23-13-22-17-12-15(9-10-16(17)20(23)25)19(24)21-11-5-7-14-6-3-4-8-18(14)26-2/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,21,24)
• InChIKey: PPYRUFJXUUYFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3224175
• LogD (pH = 7.4): 2.3227615
• Log P: 2.3227658
• Molar Refractivity: 102.203 cm^3
• Polarizability: 37.295265 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.36
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6