10-(6-hydroxy-1,4-oxazepane-4-carbonyl)-9-methoxy-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 641597
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)N1CC(O)COCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCOCC(C1)O)CCNCC2
• InChI: InChI=1S/C16H23N3O5/c1-23-13-8-14(21)19-5-4-17-3-2-12(19)15(13)16(22)18-6-7-24-10-11(20)9-18/h8,11,17,20H,2-7,9-10H2,1H3
• InChIKey: NHGOPNKMNYQHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(6-hydroxy-1,4-oxazepane-4-carbonyl)-9-methoxy-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 10-(6-hydroxy-1,4-oxazepane-4-carbonyl)-9-methoxy-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 10-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078378
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.7640924
• LogD (pH = 7.4): -3.043374
• Log P: -2.4497242
• Molar Refractivity: 88.9286 cm^3
• Polarizability: 33.56986 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.33
• LOG S: -1.83
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 2