methyl 3-(5-methyl-1,2-oxazole-3-carbonyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 839945
• Molecular Formular: C22H23N3O6S
• Molecular Mass: 457.49952
• Monoisotopic Mass: 457.13075647
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C22H23N3O6S/c1-14-11-16(23-31-14)21(27)24-6-3-17-20(22(28)29-2)18(12-19(26)25(17)8-7-24)30-9-4-15-5-10-32-13-15/h5,10-13H,3-4,6-9H2,1-2H3
• InChIKey: RIBCKNKRWLANSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-methyl-1,2-oxazole-3-carbonyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(5-methyl-1,2-oxazole-3-carbonyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(5-methyl-3-isoxazolyl)carbonyl]-7-oxo-9-[2-(3-thienyl)ethoxy]-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): 1.3455791
• LogD (pH = 7.4): 1.3455793
• Log P: 1.3455793
• Molar Refractivity: 119.9746 cm^3
• Polarizability: 43.915665 Å^3
• Polar Surface Area: 102.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.74
• LOG S: -4.52
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6