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

• ChemBase ID: 324323
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(c2ccccc2)cc1)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H29N3O4/c1-36-30(35)29-26-13-16-32(20-22-7-9-25(10-8-22)24-5-3-2-4-6-24)17-18-33(26)28(34)19-27(29)37-21-23-11-14-31-15-12-23/h2-12,14-15,19H,13,16-18,20-21H2,1H3
• InChIKey: PGEIJOSEQGCURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-[(4-phenylphenyl)methyl]-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-3-[(4-phenylphenyl)methyl]-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-biphenylylmethyl)-7-oxo-9-(4-pyridinylmethoxy)-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): 0.9486745
• LogD (pH = 7.4): 2.7970715
• Log P: 3.3994763
• Molar Refractivity: 144.5443 cm^3
• Polarizability: 56.166912 Å^3
• Polar Surface Area: 71.97 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: 4.4
• LOG S: -4.79
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7