methyl 3-(dimethyl-1,3-thiazole-5-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 675832
• Molecular Formular: C20H25N3O5S
• Molecular Mass: 419.4946
• Monoisotopic Mass: 419.15149192
• SMILES: c1(C(=O)N2CCc3c(c(cc(=O)n3CC2)OC(C)C)C(=O)OC)c(nc(s1)C)C
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C20H25N3O5S/c1-11(2)28-15-10-16(24)23-9-8-22(7-6-14(23)17(15)20(26)27-5)19(25)18-12(3)21-13(4)29-18/h10-11H,6-9H2,1-5H3
• InChIKey: IEODRNUQLWLZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(dimethyl-1,3-thiazole-5-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(dimethyl-1,3-thiazole-5-carbonyl)-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-9-isopropoxy-7-oxo-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): 0.4210066
• LogD (pH = 7.4): 0.42109486
• Log P: 0.42109597
• Molar Refractivity: 110.4736 cm^3
• Polarizability: 41.107964 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.56
• LOG S: -3.21
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3