2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 677410
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H22N4O3/c1-20(10-16(22)9-17-6-7-23-11-16)8-14-18-13-5-3-2-4-12(13)15(21)19-14/h2-5,17,22H,6-11H2,1H3,(H,18,19,21)
• InChIKey: KCDJQXUEFSEZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3H-quinazolin-4-one
• Synonyms: 2-{[[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino]methyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8715975
• LogD (pH = 7.4): -2.4102693
• Log P: -1.102433
• Molar Refractivity: 88.4699 cm^3
• Polarizability: 33.369804 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.31
• LOG S: -2.22
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 4