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

• ChemBase ID: 517828
• Molecular Formular: C26H25N5O5
• Molecular Mass: 487.5072
• Monoisotopic Mass: 487.18556893
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1cnc3c1cccc3)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C26H25N5O5/c1-35-26(34)25-21-9-11-29(24(33)15-30-17-28-19-7-2-3-8-20(19)30)12-13-31(21)23(32)14-22(25)36-16-18-6-4-5-10-27-18/h2-8,10,14,17H,9,11-13,15-16H2,1H3
• InChIKey: YIVGXLIXRKKHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[2-(1,3-benzodiazol-1-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1H-benzimidazol-1-ylacetyl)-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.23739463
• LogD (pH = 7.4): 0.5151395
• Log P: 0.5206531
• Molar Refractivity: 131.8506 cm^3
• Polarizability: 51.066242 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.43
• LOG S: -4.23
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 6