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

• ChemBase ID: 522081
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: C1(=O)N(CCN(CC1)Cc1cc2c(N(CCC2)C)cc1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C19H27N3O/c1-3-9-22-13-12-21(11-8-19(22)23)15-16-6-7-18-17(14-16)5-4-10-20(18)2/h3,6-7,14H,1,4-5,8-13,15H2,2H3
• InChIKey: IVIOJYVPELIVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• Synonyms: 4-allyl-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): -0.55533737
• LogD (pH = 7.4): 1.1919966
• Log P: 2.422274
• Molar Refractivity: 96.5332 cm^3
• Polarizability: 36.37194 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: 3.36
• LOG S: -1.89
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4