7-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 516324
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC(CN(C)C)(O)CCC1)cc2
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc2c(c1)ncn(c2=O)C)C
• InChI: InChI=1S/C19H26N4O3/c1-21(2)12-19(26)7-4-9-23(10-8-19)17(24)14-5-6-15-16(11-14)20-13-22(3)18(15)25/h5-6,11,13,26H,4,7-10,12H2,1-3H3
• InChIKey: ZVISLLJTOIHOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-3-methylquinazolin-4-one
• Synonyms: 7-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)-3-methyl-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2516742
• LogD (pH = 7.4): -1.742581
• Log P: 0.024245784
• Molar Refractivity: 102.9455 cm^3
• Polarizability: 37.668766 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.31
• LOG S: -2.0
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3