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

• ChemBase ID: 498778
• Molecular Formular: C26H27N3O5S
• Molecular Mass: 493.57468
• Monoisotopic Mass: 493.16714198
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(c3occc3)ccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H27N3O5S/c1-33-22-17-23(30)29-10-9-27(8-7-20(29)24(22)26(32)28-11-14-35-15-12-28)25(31)19-5-2-4-18(16-19)21-6-3-13-34-21/h2-6,13,16-17H,7-12,14-15H2,1H3
• InChIKey: VZKGFMIPSFVACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9318561
• LogD (pH = 7.4): 0.9318588
• Log P: 0.9318588
• Molar Refractivity: 137.0152 cm^3
• Polarizability: 52.113327 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -4.51
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 3