1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 497816
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1c(c(CN2CCC(=O)NCC2C)cc2c1cc(cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCC(=O)NCC1C
• InChI: InChI=1S/C24H27N3O2/c1-16-4-5-19-13-20(15-27-11-10-23(28)25-14-17(27)2)24(26-22(19)12-16)18-6-8-21(29-3)9-7-18/h4-9,12-13,17H,10-11,14-15H2,1-3H3,(H,25,28)
• InChIKey: FBCFNJVLJOJDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6971277
• LogD (pH = 7.4): 2.3398354
• Log P: 3.8379025
• Molar Refractivity: 114.7433 cm^3
• Polarizability: 47.152447 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.22
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4