4-{9-methoxy-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one

• ChemBase ID: 609932
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H28N4O4/c1-32-20-16-22(30)28-15-14-26(11-5-8-18-6-3-2-4-7-18)12-9-19(28)23(20)24(31)27-13-10-25-21(29)17-27/h2-8,16H,9-15,17H2,1H3,(H,25,29)/b8-5+
• InChIKey: DIGRDSOHFTVJFJ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{9-methoxy-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-{9-methoxy-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• Synonyms: 9-methoxy-10-[(3-oxo-1-piperazinyl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5101321
• LogD (pH = 7.4): -0.26439524
• Log P: -0.16026014
• Molar Refractivity: 124.952 cm^3
• Polarizability: 46.495327 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -1.38
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4