9-methoxy-3-[(4-oxo-4H-chromen-3-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 570820
• Molecular Formular: C25H27N3O5S
• Molecular Mass: 481.56398
• Monoisotopic Mass: 481.16714198
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(=O)c3c(oc1)cccc3)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C25H27N3O5S/c1-32-21-14-22(29)28-9-8-26(15-17-16-33-20-5-3-2-4-18(20)24(17)30)7-6-19(28)23(21)25(31)27-10-12-34-13-11-27/h2-5,14,16H,6-13,15H2,1H3
• InChIKey: SYZYEKCJOZVMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-[(4-oxo-4H-chromen-3-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-3-[(4-oxochromen-3-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-[(4-oxo-4H-chromen-3-yl)methyl]-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.19943893
• LogD (pH = 7.4): 0.42781943
• Log P: 0.44615498
• Molar Refractivity: 133.705 cm^3
• Polarizability: 50.131126 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -2.04
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 3