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

• ChemBase ID: 330778
• Molecular Formular: C22H20ClN3O5S
• Molecular Mass: 473.9293
• Monoisotopic Mass: 473.08121944
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(ccs1)Cl)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C22H20ClN3O5S/c1-30-22(29)19-16-5-8-25(21(28)20-15(23)6-11-32-20)9-10-26(16)18(27)12-17(19)31-13-14-4-2-3-7-24-14/h2-4,6-7,11-12H,5,8-10,13H2,1H3
• InChIKey: MFRNMQCGZPPMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-chlorothiophene-2-carbonyl)-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-chlorothiophene-2-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(3-chloro-2-thienyl)carbonyl]-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): 1.6993703
• LogD (pH = 7.4): 1.7071445
• Log P: 1.7072445
• Molar Refractivity: 120.9097 cm^3
• Polarizability: 45.390274 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.8
• LOG S: -4.72
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 5