N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 556739
• Molecular Formular: C26H26N4O4S
• Molecular Mass: 490.57404
• Monoisotopic Mass: 490.16747633
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc(cs1)c1ccccc1)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H26N4O4S/c1-33-22-14-24(31)30-12-11-29(16-23-28-20(17-35-23)18-6-3-2-4-7-18)10-9-21(30)25(22)26(32)27-15-19-8-5-13-34-19/h2-8,13-14,17H,9-12,15-16H2,1H3,(H,27,32)
• InChIKey: JLEBQVFBHNURQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-(2-furylmethyl)-9-methoxy-7-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.212276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8407791
• LogD (pH = 7.4): 1.7868823
• Log P: 1.832711
• Molar Refractivity: 135.2053 cm^3
• Polarizability: 52.14682 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -4.7
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6