methyl 9-(cyclopentyloxy)-3-[(5-ethylfuran-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 373072
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CC)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H30N2O5/c1-3-16-8-9-18(29-16)15-24-11-10-19-22(23(27)28-2)20(30-17-6-4-5-7-17)14-21(26)25(19)13-12-24/h8-9,14,17H,3-7,10-13,15H2,1-2H3
• InChIKey: PIXKKGTYPASALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-3-[(5-ethylfuran-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-3-[(5-ethylfuran-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-3-[(5-ethyl-2-furyl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5455231
• LogD (pH = 7.4): 2.11049
• Log P: 2.3824825
• Molar Refractivity: 115.4302 cm^3
• Polarizability: 43.653088 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.92
• LOG S: -2.82
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5