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

• ChemBase ID: 386686
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1cc(cc(c1)C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C28H31N3O5/c1-19-14-20(2)16-21(15-19)7-8-25(32)30-11-9-23-27(28(34)35-3)24(17-26(33)31(23)13-12-30)36-18-22-6-4-5-10-29-22/h4-6,10,14-17H,7-9,11-13,18H2,1-3H3
• InChIKey: WUFBRTYPQBPKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(3,5-dimethylphenyl)propanoyl]-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-[3-(3,5-dimethylphenyl)propanoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[3-(3,5-dimethylphenyl)propanoyl]-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: 5
• H Donor: 0
• LogD (pH = 5.5): 2.634021
• LogD (pH = 7.4): 2.6417952
• Log P: 2.6418953
• Molar Refractivity: 137.9498 cm^3
• Polarizability: 52.117874 Å^3
• Polar Surface Area: 89.04 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: 2.66
• LOG S: -5.81
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 7