1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 407487
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H29N3O2/c1-4-20-9-10-24-22(16-20)23(15-19(3)27-24)26(31)28-12-11-25(30)29(14-13-28)17-21-8-6-5-7-18(21)2/h5-10,15-16H,4,11-14,17H2,1-3H3
• InChIKey: DBGSULOCQHTDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-(2-methylbenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9350674
• LogD (pH = 7.4): 3.9399655
• Log P: 3.9400282
• Molar Refractivity: 123.1692 cm^3
• Polarizability: 48.054672 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.6
• LOG S: -4.4
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3