9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 548752
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1nc(ccc1)C)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C26H30N4O4/c1-18-7-6-9-20(28-18)17-29-12-11-21-25(23(34-3)15-24(31)30(21)14-13-29)26(32)27-16-19-8-4-5-10-22(19)33-2/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,32)
• InChIKey: NKEVPURSAWKIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-(2-methoxybenzyl)-3-[(6-methyl-2-pyridinyl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851923
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.053092834
• LogD (pH = 7.4): 0.80860436
• Log P: 0.8449278
• Molar Refractivity: 131.8904 cm^3
• Polarizability: 49.941177 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: 2.2
• LOG S: -4.21
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5