9-methoxy-N-(3-methylbutyl)-7-oxo-3-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 387339
• Molecular Formular: C25H30N4O6
• Molecular Mass: 482.5289
• Monoisotopic Mass: 482.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1c(=O)oc3c1cccc3)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C25H30N4O6/c1-16(2)8-10-26-24(32)23-18-9-11-27(12-13-28(18)21(30)14-20(23)34-3)22(31)15-29-17-6-4-5-7-19(17)35-25(29)33/h4-7,14,16H,8-13,15H2,1-3H3,(H,26,32)
• InChIKey: BJOAVTQZOGYBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908387
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2933161
• LogD (pH = 7.4): 0.29331732
• Log P: 0.29331735
• Molar Refractivity: 129.804 cm^3
• Polarizability: 48.90969 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -4.3
• Polar Surface Area: 115.78 Å^2
• Rotatable Bonds: 5