3-(3-chlorobenzoyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 468107
• Molecular Formular: C22H22ClN5O5
• Molecular Mass: 471.89358
• Monoisotopic Mass: 471.13094651
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(Cl)ccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN5O5/c1-13-16(26-33-25-13)12-24-21(30)20-17-6-7-27(22(31)14-4-3-5-15(23)10-14)8-9-28(17)19(29)11-18(20)32-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,24,30)
• InChIKey: XVZQMYNDBGHRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(3-chlorobenzoyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: -0.23024291
• Molar Refractivity: 123.0886 cm^3
• Polarizability: 44.940483 Å^3
• Polar Surface Area: 117.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.824473
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23024374
• LogD (pH = 7.4): -0.23024437

供应商提供(Chembridge)

• Log P: 1.07
• LOG S: -4.77
• Polar Surface Area: 119.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1