2-methyl-1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 565039
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc2cc3CCCc3cc2[nH]c1=O)C
• InChI: InChI=1S/C19H23N3O2/c1-12-10-20-18(23)5-6-22(12)11-16-8-15-7-13-3-2-4-14(13)9-17(15)21-19(16)24/h7-9,12H,2-6,10-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: CNVBMWJABUDQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 2-methyl-1-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,4-diazepan-5-one
• Synonyms: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89509517
• LogD (pH = 7.4): 0.87759376
• Log P: 1.8051333
• Molar Refractivity: 95.9717 cm^3
• Polarizability: 35.686085 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -2.99
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2