methyl 3-(5-methoxy-5-oxopentanoyl)-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: 391183
• Molecular Formular: C25H31N3O7
• Molecular Mass: 485.52954
• Monoisotopic Mass: 485.21620035
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCC(=O)OC)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)CCCC(=O)OC
• InChI: InChI=1S/C25H31N3O7/c1-33-23(31)7-3-6-21(29)27-13-10-19-24(25(32)34-2)20(17-22(30)28(19)15-14-27)35-16-4-5-18-8-11-26-12-9-18/h8-9,11-12,17H,3-7,10,13-16H2,1-2H3
• InChIKey: RWSVVVVVZCDNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-methoxy-5-oxopentanoyl)-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-(5-methoxy-5-oxopentanoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(5-methoxy-5-oxopentanoyl)-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: 6
• H Donor: 0
• LogD (pH = 5.5): 0.057246875
• LogD (pH = 7.4): 0.39556256
• Log P: 0.40322748
• Molar Refractivity: 128.6861 cm^3
• Polarizability: 48.974213 Å^3
• Polar Surface Area: 115.34 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.3
• LOG S: -3.96
• Polar Surface Area: 117.03 Å^2
• Rotatable Bonds: 10