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

• ChemBase ID: 549536
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1cc(OC)ccc1)CC(C)C)cc2
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccc2c(c1)ncn(c2=O)C)CC(C)C
• InChI: InChI=1S/C22H25N3O3/c1-15(2)12-25(13-16-6-5-7-18(10-16)28-4)21(26)17-8-9-19-20(11-17)23-14-24(3)22(19)27/h5-11,14-15H,12-13H2,1-4H3
• InChIKey: QFWDKKVMGFLIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0571744
• LogD (pH = 7.4): 3.057511
• Log P: 3.0575154
• Molar Refractivity: 111.4879 cm^3
• Polarizability: 40.970985 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -4.37
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6