methyl 7-oxo-3-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 721730
• Molecular Formular: C23H25N3O7
• Molecular Mass: 455.4605
• Monoisotopic Mass: 455.16925016
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1c(=O)oc3c1cccc3)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C23H25N3O7/c1-14(2)32-18-12-19(27)25-11-10-24(9-8-16(25)21(18)22(29)31-3)20(28)13-26-15-6-4-5-7-17(15)33-23(26)30/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: WZHGFXUHWYYFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-isopropoxy-7-oxo-3-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-isopropoxy-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-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177312
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.41827616
• LogD (pH = 7.4): 0.41827613
• Log P: 0.41827616
• Molar Refractivity: 118.5994 cm^3
• Polarizability: 44.82497 Å^3
• Polar Surface Area: 105.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.82
• LOG S: -1.99
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 4