methyl 3-(naphthalen-2-ylmethyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 357858
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(cc1)cccc2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H32N2O5/c1-33-28(32)27-24-11-12-29(18-20-9-10-21-6-2-3-7-22(21)16-20)13-14-30(24)26(31)17-25(27)35-19-23-8-4-5-15-34-23/h2-3,6-7,9-10,16-17,23H,4-5,8,11-15,18-19H2,1H3
• InChIKey: GUFKMWBMZLDTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(naphthalen-2-ylmethyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(naphthalen-2-ylmethyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-naphthylmethyl)-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 0.66650677
• LogD (pH = 7.4): 2.4261663
• Log P: 3.0980847
• Molar Refractivity: 136.2583 cm^3
• Polarizability: 53.19008 Å^3
• Polar Surface Area: 68.31 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: 4.21
• LOG S: -4.08
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6