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

• ChemBase ID: 583124
• Molecular Formular: C24H27N3O4S
• Molecular Mass: 453.55388
• Monoisotopic Mass: 453.17222736
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cscc1)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C24H27N3O4S/c1-30-24(29)23-20-6-9-26(16-19-7-13-32-17-19)10-11-27(20)22(28)14-21(23)31-12-3-5-18-4-2-8-25-15-18/h2,4,7-8,13-15,17H,3,5-6,9-12,16H2,1H3
• InChIKey: GBKPWRILJLRXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-[3-(3-pyridinyl)propoxy]-3-(3-thienylmethyl)-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): 0.0038205322
• LogD (pH = 7.4): 1.9113655
• Log P: 2.2659228
• Molar Refractivity: 125.8699 cm^3
• Polarizability: 47.491592 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.87
• LOG S: -4.25
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8