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

• ChemBase ID: 379764
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)OC)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C27H31N3O5/c1-18-13-23(33-3)19(2)12-21(18)16-29-9-7-22-26(27(32)34-4)24(14-25(31)30(22)11-10-29)35-17-20-6-5-8-28-15-20/h5-6,8,12-15H,7,9-11,16-17H2,1-4H3
• InChIKey: WOQDSRNTEWZKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-methoxy-2,5-dimethylbenzyl)-7-oxo-9-(3-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): 0.2450103
• LogD (pH = 7.4): 2.0435774
• Log P: 2.6214225
• Molar Refractivity: 135.9537 cm^3
• Polarizability: 51.26257 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.38
• LOG S: -3.8
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6