1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase ID: 695304
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(C(=O)CCN(Cc2cc3c(N(CCC3)C)cc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)Cc1ccc2c(c1)CCCN2C)C
• InChI: InChI=1S/C20H31N3O/c1-16(2)14-23-12-11-22(10-8-20(23)24)15-17-6-7-19-18(13-17)5-4-9-21(19)3/h6-7,13,16H,4-5,8-12,14-15H2,1-3H3
• InChIKey: CHGWUSMXEVIOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• Synonyms: 4-isobutyl-1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65832
• LogD (pH = 7.4): 2.403253
• Log P: 2.9353273
• Molar Refractivity: 101.1147 cm^3
• Polarizability: 38.454594 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.27
• LOG S: -2.33
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3