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

• ChemBase ID: 662973
• Molecular Formular: C21H27N5O5
• Molecular Mass: 429.46958
• Monoisotopic Mass: 429.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1ncnc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C21H27N5O5/c1-30-21(29)20-16-6-8-24(18(27)7-9-25-14-22-13-23-25)10-11-26(16)19(28)12-17(20)31-15-4-2-3-5-15/h12-15H,2-11H2,1H3
• InChIKey: QOHJMSRNYNAVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2447417
• LogD (pH = 7.4): -0.24450174
• Log P: -0.24449869
• Molar Refractivity: 125.3 cm^3
• Polarizability: 42.564613 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.03
• LOG S: -1.83
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 6