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

• ChemBase ID: 323925
• Molecular Formular: C24H26FN3O4S
• Molecular Mass: 471.5443432
• Monoisotopic Mass: 471.16280555
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)F)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C24H26FN3O4S/c1-31-18-4-3-17(19(25)11-18)14-27-7-5-20-23(24(30)26-13-16-6-10-33-15-16)21(32-2)12-22(29)28(20)9-8-27/h3-4,6,10-12,15H,5,7-9,13-14H2,1-2H3,(H,26,30)
• InChIKey: DLSFOEXBFVPCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2-fluoro-4-methoxybenzyl)-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3450575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7533066
• LogD (pH = 7.4): 1.7238913
• Log P: 1.772902
• Molar Refractivity: 127.3002 cm^3
• Polarizability: 47.441525 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -4.39
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5