N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 577223
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)c1nc2ccccc2c(=O)[nH]1)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C21H23N3O3/c1-14-8-6-9-15(2)18(14)27-13-7-12-24(3)21(26)19-22-17-11-5-4-10-16(17)20(25)23-19/h4-6,8-11H,7,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: XACONDWZZOCJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7693353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1022284
• LogD (pH = 7.4): 2.970458
• Log P: 3.1042962
• Molar Refractivity: 106.3004 cm^3
• Polarizability: 39.20075 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: 2.71
• LOG S: -4.18
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6