2-{4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

• ChemBase ID: 370167
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C24H30N4O/c1-17-14-21-19(3)25-24(26-22(21)15-18(17)2)28-11-7-10-27(12-13-28)16-20-8-5-6-9-23(20)29-4/h5-6,8-9,14-15H,7,10-13,16H2,1-4H3
• InChIKey: NZFKATGLDNTUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• IUPAC Traditional name: 2-{4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• Synonyms: 2-[4-(2-methoxybenzyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1732268
• LogD (pH = 7.4): 3.967347
• Log P: 4.8439865
• Molar Refractivity: 119.8403 cm^3
• Polarizability: 46.480038 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -5.21
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3