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

• ChemBase ID: 741796
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCC1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C24H29N3O5/c1-31-24(30)22-19-9-12-26(23(29)18-5-2-6-18)13-14-27(19)21(28)16-20(22)32-15-3-4-17-7-10-25-11-8-17/h7-8,10-11,16,18H,2-6,9,12-15H2,1H3
• InChIKey: UPLRKAGUUNASDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutanecarbonyl-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-cyclobutanecarbonyl-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(cyclobutylcarbonyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.86628604
• LogD (pH = 7.4): 1.204602
• Log P: 1.2122669
• Molar Refractivity: 120.4229 cm^3
• Polarizability: 45.58714 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.19
• LOG S: -3.74
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 7