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

• ChemBase ID: 384772
• Molecular Formular: C28H27N3O4
• Molecular Mass: 469.53168
• Monoisotopic Mass: 469.20015636
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(cc1)cccc2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H27N3O4/c1-34-28(33)27-24-10-13-30(18-21-6-7-22-4-2-3-5-23(22)16-21)14-15-31(24)26(32)17-25(27)35-19-20-8-11-29-12-9-20/h2-9,11-12,16-17H,10,13-15,18-19H2,1H3
• InChIKey: KHJXZKJFNBSHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(naphthalen-2-ylmethyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(naphthalen-2-ylmethyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-naphthylmethyl)-7-oxo-9-(4-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20587696
• LogD (pH = 7.4): 2.068281
• Log P: 2.7417276
• Molar Refractivity: 135.8583 cm^3
• Polarizability: 52.716953 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 3.69
• LOG S: -4.0