methyl 3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 611489
• Molecular Formular: C21H27N3O5S
• Molecular Mass: 433.52118
• Monoisotopic Mass: 433.16714198
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(ncs1)C)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C21H27N3O5S/c1-13(2)29-16-11-19(26)24-10-9-23(8-7-15(24)20(16)21(27)28-4)18(25)6-5-17-14(3)22-12-30-17/h11-13H,5-10H2,1-4H3
• InChIKey: RXMDXMLBRTVVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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 9-isopropoxy-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-isopropoxy-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 0.7224319
• LogD (pH = 7.4): 0.7227611
• Log P: 0.72276527
• Molar Refractivity: 114.8393 cm^3
• Polarizability: 43.201927 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.02
• LOG S: -2.85
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 5