3-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 689602
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C21H23N3O3/c1-15-5-2-6-16-13-17(20(25)22-19(15)16)14-23-8-4-9-24(11-10-23)21(26)18-7-3-12-27-18/h2-3,5-7,12-13H,4,8-11,14H2,1H3,(H,22,25)
• InChIKey: CZXNLRDJFDIWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1H-quinolin-2-one
• Synonyms: 3-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-8-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19321465
• LogD (pH = 7.4): 1.7327958
• Log P: 1.9824843
• Molar Refractivity: 106.4271 cm^3
• Polarizability: 39.066505 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.08
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 3