3-[(2,6-difluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 383642
• Molecular Formular: C23H24F2N4O3S
• Molecular Mass: 474.5234664
• Monoisotopic Mass: 474.15371809
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1F)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H24F2N4O3S/c1-27(11-15-13-33-14-26-15)23(31)22-19-6-7-28(12-16-17(24)4-3-5-18(16)25)8-9-29(19)21(30)10-20(22)32-2/h3-5,10,13-14H,6-9,11-12H2,1-2H3
• InChIKey: IQJRVNAQKCYRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-difluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(2,6-difluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2,6-difluorobenzyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.61855453
• LogD (pH = 7.4): 1.2388355
• Log P: 1.2567741
• Molar Refractivity: 123.5305 cm^3
• Polarizability: 45.62909 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -2.54
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5