9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(pyridin-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 565385
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ncccc1)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C25H28N4O4/c1-32-21-9-4-3-7-18(21)16-27-25(31)24-20-10-12-28(17-19-8-5-6-11-26-19)13-14-29(20)23(30)15-22(24)33-2/h3-9,11,15H,10,12-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: CEQKGFFKLZCJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(pyridin-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(pyridin-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-(2-methoxybenzyl)-7-oxo-3-(2-pyridinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.838251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.071086206
• LogD (pH = 7.4): 0.6865077
• Log P: 0.7135576
• Molar Refractivity: 127.2989 cm^3
• Polarizability: 48.177254 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -3.69
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5