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

• ChemBase ID: 526586
• Molecular Formular: C21H25N5O5
• Molecular Mass: 427.4537
• Monoisotopic Mass: 427.18556893
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C21H25N5O5/c1-13-4-5-15(30-13)12-25-7-6-17-20(18(29-3)10-19(27)26(17)9-8-25)21(28)22-11-16-14(2)23-31-24-16/h4-5,10H,6-9,11-12H2,1-3H3,(H,22,28)
• InChIKey: BHTRAFPNEUUGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

• Acid pKa: 13.028377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5888047
• LogD (pH = 7.4): -1.126342
• Log P: -0.9310753
• Molar Refractivity: 115.4953 cm^3
• Polarizability: 42.17362 Å^3
• Polar Surface Area: 113.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.2
• LOG S: -3.01
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 5